tert-butyl N-[1-[1-[(4-chloro-2-cyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]pyridin-7-yl]piperidin-3-yl]carbamate

C25H29ClN6O3 — CID 70975416

IUPACtert-butyl N-[1-[1-[(4-chloro-2-cyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]pyridin-7-yl]piperidin-3-yl]carbamate
SMILESCn1c(=O)n(Cc2ccc(Cl)cc2C#N)c2c(N3CCCC(NC(=O)OC(C)(C)C)C3)ccnc21
InChIInChI=1S/C25H29ClN6O3/c1-25(2,3)35-23(33)29-19-6-5-11-31(15-19)20-9-10-28-22-21(20)32(24(34)30(22)4)14-16-7-8-18(26)12-17(16)13-27/h7-10,12,19H,5-6,11,14-15H2,1-4H3,(H,29,33)
InChIKeyIPIXQLHQMVHDEX-UHFFFAOYSA-N
MW497.00 g/mol
LogP3.80
Rot. Bonds4

About tert-butyl N-[1-[1-[(4-chloro-2-cyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]pyridin-7-yl]piperidin-3-yl]carbamate

tert-butyl N-[1-[1-[(4-chloro-2-cyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]pyridin-7-yl]piperidin-3-yl]carbamate (PubChem CID 70975416) has the molecular formula C25H29ClN6O3 and a molecular weight of 497.00 g/mol. Its IUPAC name is tert-butyl N-[1-[1-[(4-chloro-2-cyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]pyridin-7-yl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[1-[(4-chloro-2-cyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]pyridin-7-yl]piperidin-3-yl]carbamate
PubChem CID70975416
Molecular FormulaC25H29ClN6O3
Molecular Weight497.00 g/mol
Exact Mass496.20
IUPAC Nametert-butyl N-[1-[1-[(4-chloro-2-cyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]pyridin-7-yl]piperidin-3-yl]carbamate
SMILESCn1c(=O)n(Cc2ccc(Cl)cc2C#N)c2c(N3CCCC(NC(=O)OC(C)(C)C)C3)ccnc21
InChIInChI=1S/C25H29ClN6O3/c1-25(2,3)35-23(33)29-19-6-5-11-31(15-19)20-9-10-28-22-21(20)32(24(34)30(22)4)14-16-7-8-18(26)12-17(16)13-27/h7-10,12,19H,5-6,11,14-15H2,1-4H3,(H,29,33)
InChIKeyIPIXQLHQMVHDEX-UHFFFAOYSA-N
XLogP3.80
TPSA105.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.00
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl N-[(3R)-1-[1-[(4-cyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]pyridin-7-yl]piperidin-3-yl]carbamate
CID 70975625
tert-butyl N-[1-[5-chloro-1-[(2-cyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]pyridin-7-yl]piperidin-3-yl]carbamate
CID 89179023
tert-butyl N-[(3S)-1-(4-chloro-2-cyanophenyl)pyrrolidin-3-yl]carbamate
CID 133380847
2-[[7-but-2-ynyl-3-methyl-8-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]-5-chlorobenzoic acid
CID 164595559
tert-butyl N-[1-[7-but-2-ynyl-1-[(2-cyano-4,5-difluorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
CID 166972721
2-[(3-methyl-2-oxo-7-piperidin-1-ylimidazo[4,5-b]pyridin-1-yl)methyl]benzonitrile
CID 123666107
tert-butyl N-[1-[4-chloro-2-[3-(4-methylpiperazin-1-yl)propyl]phenyl]piperidin-3-yl]carbamate
CID 170864069
tert-butyl N-[(3R)-1-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]piperidin-3-yl]carbamate
CID 51037340
2-[[7-[(3R)-3-aminopiperidin-1-yl]-5-chloro-3-methyl-2-oxoimidazo[4,5-b]pyridin-1-yl]methyl]benzonitrile
CID 53312325
tert-butyl N-[1-[6,7-dichloro-3-[(2-cyanophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidin-3-yl]carbamate
CID 123749318
tert-butyl N-[(3R)-1-(1-benzyl-7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)piperidin-3-yl]carbamate
CID 68860652
[2-[[7-but-2-ynyl-3-methyl-8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]phenyl]boronic acid
CID 164595614

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[1-[(4-chloro-2-cyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]pyridin-7-yl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[1-[(4-chloro-2-cyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]pyridin-7-yl]piperidin-3-yl]carbamate (CID 70975416) is tert-butyl N-[1-[1-[(4-chloro-2-cyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]pyridin-7-yl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[1-[(4-chloro-2-cyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]pyridin-7-yl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[1-[(4-chloro-2-cyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]pyridin-7-yl]piperidin-3-yl]carbamate is Cn1c(=O)n(Cc2ccc(Cl)cc2C#N)c2c(N3CCCC(NC(=O)OC(C)(C)C)C3)ccnc21.
What is the InChIKey of tert-butyl N-[1-[1-[(4-chloro-2-cyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]pyridin-7-yl]piperidin-3-yl]carbamate?
The InChIKey is IPIXQLHQMVHDEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN6O3/c1-25(2,3)35-23(33)29-19-6-5-11-31(15-19)20-9-10-28-22-21(20)32(24(34)30(22)4)14-16-7-8-18(26)12-17(16)13-27/h7-10,12,19H,5-6,11,14-15H2,1-4H3,(H,29,33).
What are the key properties of tert-butyl N-[1-[1-[(4-chloro-2-cyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]pyridin-7-yl]piperidin-3-yl]carbamate?
tert-butyl N-[1-[1-[(4-chloro-2-cyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]pyridin-7-yl]piperidin-3-yl]carbamate has a molecular weight of 497.00 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[1-[(4-chloro-2-cyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]pyridin-7-yl]piperidin-3-yl]carbamate is sourced from PubChem (CID 70975416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).