1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

tert-butyl N-[1-[3-[(2-cyanophenyl)methyl]-1-methyl-2,6-dioxopyrimidin-4-yl]piperidin-3-yl]carbamate

2.1.2 InChI

InChI=1S/C23H29N5O4/c1-23(2,3)32-21(30)25-18-10-7-11-27(15-18)19-12-20(29)26(4)22(31)28(19)14-17-9-6-5-8-16(17)13-24/h5-6,8-9,12,18H,7,10-11,14-15H2,1-4H3,(H,25,30)

2.1.3 InChI Key

VKXJOQVLADBJKD-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C)(C)OC(=O)NC1CCCN(C1)C2=CC(=O)N(C(=O)N2CC3=CC=CC=C3C#N)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Schembl17781891

2.3 Create Date

2015-03-17

3 Chemical and Physical Properties

Molecular Formula	C₂₃H₂₉N₅O₄
Molecular Weight	439.5 g/mol
XLogP3	2.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	6
Exact Mass	439.22195442 g/mol
Monoisotopic Mass	439.22195442 g/mol
Topological Polar Surface Area	106 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	824
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Tert-butyl N-[1-[3-[(2-cyanophenyl)methyl]-1-methyl-2,6-dioxopyrimidin-4-yl]piperidin-3-yl]carbamate

Tert-butyl N-[1-[3-[(2-cyanophenyl)methyl]-1-methyl-2,6-dioxopyrimidin-4-yl]piperidin-3-yl]carbamate

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BUILDING BLOCK

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