2050038-84-9

1 2D Structure

2050038-84-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

12-[(3R,4S)-4-ethylpyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;dihydrochloride

2.1.2 InChI

InChI=1S/C14H17N5.2ClH/c1-2-9-5-15-6-10(9)12-7-17-13-8-18-14-11(19(12)13)3-4-16-14;;/h3-4,7-10,15-16H,2,5-6H2,1H3;2*1H/t9-,10+;;/m1../s1

2.1.3 InChI Key

LKVHWZCFMAQTFX-NKRBYZSKSA-N

2.1.4 Canonical SMILES

CCC1CNCC1C2=CN=C3N2C4=C(NC=C4)N=C3.Cl.Cl

2.1.5 Isomeric SMILES

CC[C@@H]1CNC[C@@H]1C2=CN=C3N2C4=C(NC=C4)N=C3.Cl.Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 2050038-84-9

2. 8-[(3r,4s)-4-ethyl-3-pyrrolidinyl]-3h-imidazo[1,2-a]pyrrolo[2,3-e]pyrazine Dihydrochloride

3. 12-[(3r,4s)-4-ethylpyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;dihydrochloride

4. 3h-imidazo[1,2-a]pyrrolo[2,3-e]pyrazine, 8-[(3r,4s)-4-ethyl-3-pyrrolidinyl]-, Hydrochloride (1:2)

5. Amy16529

6. Db-156747

7. 8-((3r,4s)-4-ethyl-3-pyrrolidinyl)-3h-imidazo[1,2-a]pyrrolo[2,3-e]pyrazine 2hcl

8. 12-[(3r,4s)-4-ethylpyrrolidin-3-yl]-1,5,7,10-tetraazatricyclo[7.3.0.0,dodeca-2(6),3,7,9,11-pentaene Dihydrochloride

2.3 Create Date

2019-12-06

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₁₉Cl₂N₅
Molecular Weight	328.2 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	58
Heavy Atom Count	21
Formal Charge	0
Complexity	336
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3

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