tert-butyl N-[1-[5-chloro-3-cyano-6-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]-2-pyridinyl]-5-methylpiperidin-3-yl]carbamate

C30H40ClN7O4 — CID 167458324

IUPACtert-butyl N-[1-[5-chloro-3-cyano-6-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]-2-pyridinyl]-5-methylpiperidin-3-yl]carbamate
SMILESCC1CC(NC(=O)OC(C)(C)C)CN(c2nc(Nc3ccc4c(c3)n(CCC(C)(C)O)c(=O)n4C)c(Cl)cc2C#N)C1
InChIInChI=1S/C30H40ClN7O4/c1-18-12-21(34-27(39)42-29(2,3)4)17-37(16-18)26-19(15-32)13-22(31)25(35-26)33-20-8-9-23-24(14-20)38(28(40)36(23)7)11-10-30(5,6)41/h8-9,13-14,18,21,41H,10-12,16-17H2,1-7H3,(H,33,35)(H,34,39)
InChIKeySEPMWYBLAVBHIY-UHFFFAOYSA-N
MW598.15 g/mol
LogP4.90
Rot. Bonds7

About tert-butyl N-[1-[5-chloro-3-cyano-6-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]-2-pyridinyl]-5-methylpiperidin-3-yl]carbamate

tert-butyl N-[1-[5-chloro-3-cyano-6-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]-2-pyridinyl]-5-methylpiperidin-3-yl]carbamate (PubChem CID 167458324) has the molecular formula C30H40ClN7O4 and a molecular weight of 598.15 g/mol. Its IUPAC name is tert-butyl N-[1-[5-chloro-3-cyano-6-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]-2-pyridinyl]-5-methylpiperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[5-chloro-3-cyano-6-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]-2-pyridinyl]-5-methylpiperidin-3-yl]carbamate
PubChem CID167458324
Molecular FormulaC30H40ClN7O4
Molecular Weight598.15 g/mol
Exact Mass597.28
IUPAC Nametert-butyl N-[1-[5-chloro-3-cyano-6-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]-2-pyridinyl]-5-methylpiperidin-3-yl]carbamate
SMILESCC1CC(NC(=O)OC(C)(C)C)CN(c2nc(Nc3ccc4c(c3)n(CCC(C)(C)O)c(=O)n4C)c(Cl)cc2C#N)C1
InChIInChI=1S/C30H40ClN7O4/c1-18-12-21(34-27(39)42-29(2,3)4)17-37(16-18)26-19(15-32)13-22(31)25(35-26)33-20-8-9-23-24(14-20)38(28(40)36(23)7)11-10-30(5,6)41/h8-9,13-14,18,21,41H,10-12,16-17H2,1-7H3,(H,33,35)(H,34,39)
InChIKeySEPMWYBLAVBHIY-UHFFFAOYSA-N
XLogP4.90
TPSA137.44 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.15
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[1-[5-chloro-3-cyano-6-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]-2-pyridinyl]-5-methylpiperidin-3-yl]carbamate with MolForge

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Related Compounds

2-[(3S,5R)-4,4-difluoro-3-hydroxy-5-methylpiperidin-1-yl]-5-fluoro-6-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile
CID 167458459
2-[6-[[3-chloro-5-cyano-6-(3-hydroxy-5-methylpiperidin-1-yl)-2-pyridinyl]amino]-1-[2-(dimethylamino)ethyl]-2-oxoquinolin-3-yl]oxy-N-methylacetamide
CID 167458453
5-[(5-chloro-2-methylsulfanylpyrimidin-4-yl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
CID 135386315
5-[(2,5-dichloropyrimidin-4-yl)amino]-1,3-bis(3-hydroxy-3-methylbutyl)benzimidazol-2-one
CID 135387002
5-[(5-bromo-2-chloropyrimidin-4-yl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
CID 153079393
2-[6-[[3-chloro-5-cyano-6-[(3S,5R)-4-hydroxy-3,5-dimethylpiperidin-1-yl]-2-pyridinyl]amino]-1-[2-(dimethylamino)ethyl]-2-oxoquinolin-3-yl]oxy-N-methylacetamide
CID 175853296
(2S)-4-[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-3-methyl-2-oxobenzimidazol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 135386661
N-[[1-[5-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrimidin-2-yl]piperidin-3-yl]methyl]acetamide
CID 151819091
5-fluoro-2-[(3S,4S,5R)-4-fluoro-3-(2-hydroxyethyl)-5-methylpiperidin-1-yl]-6-[[3-(3-hydroxybutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile
CID 167458441
tert-butyl N-[1-[2-anilino-6-[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3,5-dichloro-4-pyridinyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate
CID 58865505
tert-butyl N-[(3R,5S)-1-(8-cyanopyrido[4,3-d]pyrimidin-5-yl)-5-methylpiperidin-3-yl]carbamate
CID 129240762
5-chloro-2-[(3S,5R)-4,4-difluoro-3-(2-hydroxyethyl)-5-methylpiperidin-1-yl]-6-[[4-[3-hydroxy-3-(methylamino)propyl]-1-methyl-2,3-dioxoquinoxalin-6-yl]amino]pyridine-3-carbonitrile
CID 174184402

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-chloro-3-cyano-6-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]-2-pyridinyl]-5-methylpiperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[5-chloro-3-cyano-6-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]-2-pyridinyl]-5-methylpiperidin-3-yl]carbamate (CID 167458324) is tert-butyl N-[1-[5-chloro-3-cyano-6-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]-2-pyridinyl]-5-methylpiperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[5-chloro-3-cyano-6-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]-2-pyridinyl]-5-methylpiperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[5-chloro-3-cyano-6-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]-2-pyridinyl]-5-methylpiperidin-3-yl]carbamate is CC1CC(NC(=O)OC(C)(C)C)CN(c2nc(Nc3ccc4c(c3)n(CCC(C)(C)O)c(=O)n4C)c(Cl)cc2C#N)C1.
What is the InChIKey of tert-butyl N-[1-[5-chloro-3-cyano-6-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]-2-pyridinyl]-5-methylpiperidin-3-yl]carbamate?
The InChIKey is SEPMWYBLAVBHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40ClN7O4/c1-18-12-21(34-27(39)42-29(2,3)4)17-37(16-18)26-19(15-32)13-22(31)25(35-26)33-20-8-9-23-24(14-20)38(28(40)36(23)7)11-10-30(5,6)41/h8-9,13-14,18,21,41H,10-12,16-17H2,1-7H3,(H,33,35)(H,34,39).
What are the key properties of tert-butyl N-[1-[5-chloro-3-cyano-6-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]-2-pyridinyl]-5-methylpiperidin-3-yl]carbamate?
tert-butyl N-[1-[5-chloro-3-cyano-6-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]-2-pyridinyl]-5-methylpiperidin-3-yl]carbamate has a molecular weight of 598.15 g/mol, XLogP of 4.90, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[5-chloro-3-cyano-6-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]-2-pyridinyl]-5-methylpiperidin-3-yl]carbamate is sourced from PubChem (CID 167458324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).