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

C25H29ClN6O3 — CID 89179023

IUPACtert-butyl N-[1-[5-chloro-1-[(2-cyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]pyridin-7-yl]piperidin-3-yl]carbamate
SMILESCn1c(=O)n(Cc2ccccc2C#N)c2c(N3CCCC(NC(=O)OC(C)(C)C)C3)cc(Cl)nc21
InChIInChI=1S/C25H29ClN6O3/c1-25(2,3)35-23(33)28-18-10-7-11-31(15-18)19-12-20(26)29-22-21(19)32(24(34)30(22)4)14-17-9-6-5-8-16(17)13-27/h5-6,8-9,12,18H,7,10-11,14-15H2,1-4H3,(H,28,33)
InChIKeyNNYKCYXUXHURGZ-UHFFFAOYSA-N
MW497.00 g/mol
LogP3.80
Rot. Bonds4

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

tert-butyl N-[1-[5-chloro-1-[(2-cyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]pyridin-7-yl]piperidin-3-yl]carbamate (PubChem CID 89179023) has the molecular formula C25H29ClN6O3 and a molecular weight of 497.00 g/mol. Its IUPAC name is tert-butyl N-[1-[5-chloro-1-[(2-cyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]pyridin-7-yl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[5-chloro-1-[(2-cyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]pyridin-7-yl]piperidin-3-yl]carbamate
PubChem CID89179023
Molecular FormulaC25H29ClN6O3
Molecular Weight497.00 g/mol
Exact Mass496.20
IUPAC Nametert-butyl N-[1-[5-chloro-1-[(2-cyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]pyridin-7-yl]piperidin-3-yl]carbamate
SMILESCn1c(=O)n(Cc2ccccc2C#N)c2c(N3CCCC(NC(=O)OC(C)(C)C)C3)cc(Cl)nc21
InChIInChI=1S/C25H29ClN6O3/c1-25(2,3)35-23(33)28-18-10-7-11-31(15-18)19-12-20(26)29-22-21(19)32(24(34)30(22)4)14-17-9-6-5-8-16(17)13-27/h5-6,8-9,12,18H,7,10-11,14-15H2,1-4H3,(H,28,33)
InChIKeyNNYKCYXUXHURGZ-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

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
2-[[7-[(3R)-3-aminopiperidin-1-yl]-5-chloro-3-methyl-2-oxoimidazo[4,5-b]pyridin-1-yl]methyl]benzonitrile
CID 53312325
2-[[5-chloro-3-methyl-7-[3-(2-methylpropyl)piperidin-1-yl]-2-oxoimidazo[4,5-b]pyridin-1-yl]methyl]benzonitrile
CID 123300131
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-[6,7-dichloro-3-[(2-cyanophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidin-3-yl]carbamate
CID 123749318
2-[[7-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]-3,5-dimethyl-2-oxoimidazo[4,5-b]pyridin-1-yl]methyl]benzonitrile
CID 174750988
2-[[7-[(3R)-3-aminopiperidin-1-yl]-5-methoxy-3-methyl-2-oxoimidazo[4,5-b]pyridin-1-yl]methyl]benzonitrile
CID 118712519
tert-butyl N-[(3R)-1-[3-but-2-ynyl-5-[(2-cyanophenyl)methyl]-6-methyl-4,7-dioxoimidazo[4,5-d]pyridazin-2-yl]piperidin-3-yl]carbamate
CID 69201539
2-[[7-(3-aminopiperidin-1-yl)-3-methyl-2-oxo-5-(trifluoromethyl)imidazo[4,5-b]pyridin-1-yl]methyl]benzonitrile
CID 77473662
[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
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-[[7-(3-aminopiperidin-1-yl)-5-(dimethylamino)-3-methyl-2-oxoimidazo[4,5-b]pyridin-1-yl]methyl]benzonitrile
CID 70975546

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-chloro-1-[(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-[5-chloro-1-[(2-cyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]pyridin-7-yl]piperidin-3-yl]carbamate (CID 89179023) is tert-butyl N-[1-[5-chloro-1-[(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-[5-chloro-1-[(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-[5-chloro-1-[(2-cyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]pyridin-7-yl]piperidin-3-yl]carbamate is Cn1c(=O)n(Cc2ccccc2C#N)c2c(N3CCCC(NC(=O)OC(C)(C)C)C3)cc(Cl)nc21.
What is the InChIKey of tert-butyl N-[1-[5-chloro-1-[(2-cyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]pyridin-7-yl]piperidin-3-yl]carbamate?
The InChIKey is NNYKCYXUXHURGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN6O3/c1-25(2,3)35-23(33)28-18-10-7-11-31(15-18)19-12-20(26)29-22-21(19)32(24(34)30(22)4)14-17-9-6-5-8-16(17)13-27/h5-6,8-9,12,18H,7,10-11,14-15H2,1-4H3,(H,28,33).
What are the key properties of tert-butyl N-[1-[5-chloro-1-[(2-cyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]pyridin-7-yl]piperidin-3-yl]carbamate?
tert-butyl N-[1-[5-chloro-1-[(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-[5-chloro-1-[(2-cyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]pyridin-7-yl]piperidin-3-yl]carbamate is sourced from PubChem (CID 89179023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).