SP-3164

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3S)-3-(5-amino-2-methyl-4-oxoquinazolin-3-yl)-3-deuteriopiperidine-2,6-dione

2.1.2 InChI

InChI=1S/C14H14N4O3/c1-7-16-9-4-2-3-8(15)12(9)14(21)18(7)10-5-6-11(19)17-13(10)20/h2-4,10H,5-6,15H2,1H3,(H,17,19,20)/t10-/m0/s1/i10D

2.1.3 InChI Key

RSNPAKAFCAAMBH-FBNINOPRSA-N

2.1.4 Canonical SMILES

CC1=NC2=CC=CC(=C2C(=O)N1C3CCC(=O)NC3=O)N

2.1.5 Isomeric SMILES

[2H][C@@]1(CCC(=O)NC1=O)N2C(=NC3=CC=CC(=C3C2=O)N)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Schembl15945429

2.3 Create Date

2015-02-13

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₁₄N₄O₃
Molecular Weight	287.29 g/mol
XLogP3	0
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	105
Heavy Atom Count	21
Formal Charge	0
Complexity	530
Isotope Atom Count	1
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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