tert-butyl N-[(3R)-1-[3-[(2-chlorophenyl)methyl]-6-(dimethylcarbamoyl)-5-methyl-4-oxoimidazo[4,5-c]pyridin-2-yl]piperidin-3-yl]carbamate

C27H35ClN6O4 — CID 58874391

IUPACtert-butyl N-[(3R)-1-[3-[(2-chlorophenyl)methyl]-6-(dimethylcarbamoyl)-5-methyl-4-oxoimidazo[4,5-c]pyridin-2-yl]piperidin-3-yl]carbamate
SMILESCN(C)C(=O)c1cc2nc(N3CCC[C@@H](NC(=O)OC(C)(C)C)C3)n(Cc3ccccc3Cl)c2c(=O)n1C
InChIInChI=1S/C27H35ClN6O4/c1-27(2,3)38-26(37)29-18-11-9-13-33(16-18)25-30-20-14-21(23(35)31(4)5)32(6)24(36)22(20)34(25)15-17-10-7-8-12-19(17)28/h7-8,10,12,14,18H,9,11,13,15-16H2,1-6H3,(H,29,37)/t18-/m1/s1
InChIKeyBOQHVYJDUGGVOR-GOSISDBHSA-N
MW543.07 g/mol
LogP3.63
Rot. Bonds5

About tert-butyl N-[(3R)-1-[3-[(2-chlorophenyl)methyl]-6-(dimethylcarbamoyl)-5-methyl-4-oxoimidazo[4,5-c]pyridin-2-yl]piperidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[3-[(2-chlorophenyl)methyl]-6-(dimethylcarbamoyl)-5-methyl-4-oxoimidazo[4,5-c]pyridin-2-yl]piperidin-3-yl]carbamate (PubChem CID 58874391) has the molecular formula C27H35ClN6O4 and a molecular weight of 543.07 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[3-[(2-chlorophenyl)methyl]-6-(dimethylcarbamoyl)-5-methyl-4-oxoimidazo[4,5-c]pyridin-2-yl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[3-[(2-chlorophenyl)methyl]-6-(dimethylcarbamoyl)-5-methyl-4-oxoimidazo[4,5-c]pyridin-2-yl]piperidin-3-yl]carbamate
PubChem CID58874391
Molecular FormulaC27H35ClN6O4
Molecular Weight543.07 g/mol
Exact Mass542.24
IUPAC Nametert-butyl N-[(3R)-1-[3-[(2-chlorophenyl)methyl]-6-(dimethylcarbamoyl)-5-methyl-4-oxoimidazo[4,5-c]pyridin-2-yl]piperidin-3-yl]carbamate
SMILESCN(C)C(=O)c1cc2nc(N3CCC[C@@H](NC(=O)OC(C)(C)C)C3)n(Cc3ccccc3Cl)c2c(=O)n1C
InChIInChI=1S/C27H35ClN6O4/c1-27(2,3)38-26(37)29-18-11-9-13-33(16-18)25-30-20-14-21(23(35)31(4)5)32(6)24(36)22(20)34(25)15-17-10-7-8-12-19(17)28/h7-8,10,12,14,18H,9,11,13,15-16H2,1-6H3,(H,29,37)/t18-/m1/s1
InChIKeyBOQHVYJDUGGVOR-GOSISDBHSA-N
XLogP3.63
TPSA101.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.07
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[(3R)-1-[3-[(2-chlorophenyl)methyl]-6-(dimethylcarbamoyl)-5-methyl-4-oxoimidazo[4,5-c]pyridin-2-yl]piperidin-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[3-[(2-chlorophenyl)methyl]-6-(dimethylcarbamoyl)-5-methyl-4-oxoimidazo[4,5-c]pyridin-2-yl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-[3-[(2-chlorophenyl)methyl]-6-(dimethylcarbamoyl)-5-methyl-4-oxoimidazo[4,5-c]pyridin-2-yl]piperidin-3-yl]carbamate (CID 58874391) is tert-butyl N-[(3R)-1-[3-[(2-chlorophenyl)methyl]-6-(dimethylcarbamoyl)-5-methyl-4-oxoimidazo[4,5-c]pyridin-2-yl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-[3-[(2-chlorophenyl)methyl]-6-(dimethylcarbamoyl)-5-methyl-4-oxoimidazo[4,5-c]pyridin-2-yl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-[3-[(2-chlorophenyl)methyl]-6-(dimethylcarbamoyl)-5-methyl-4-oxoimidazo[4,5-c]pyridin-2-yl]piperidin-3-yl]carbamate is CN(C)C(=O)c1cc2nc(N3CCC[C@@H](NC(=O)OC(C)(C)C)C3)n(Cc3ccccc3Cl)c2c(=O)n1C.
What is the InChIKey of tert-butyl N-[(3R)-1-[3-[(2-chlorophenyl)methyl]-6-(dimethylcarbamoyl)-5-methyl-4-oxoimidazo[4,5-c]pyridin-2-yl]piperidin-3-yl]carbamate?
The InChIKey is BOQHVYJDUGGVOR-GOSISDBHSA-N. The full InChI is InChI=1S/C27H35ClN6O4/c1-27(2,3)38-26(37)29-18-11-9-13-33(16-18)25-30-20-14-21(23(35)31(4)5)32(6)24(36)22(20)34(25)15-17-10-7-8-12-19(17)28/h7-8,10,12,14,18H,9,11,13,15-16H2,1-6H3,(H,29,37)/t18-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-[3-[(2-chlorophenyl)methyl]-6-(dimethylcarbamoyl)-5-methyl-4-oxoimidazo[4,5-c]pyridin-2-yl]piperidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-[3-[(2-chlorophenyl)methyl]-6-(dimethylcarbamoyl)-5-methyl-4-oxoimidazo[4,5-c]pyridin-2-yl]piperidin-3-yl]carbamate has a molecular weight of 543.07 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-[3-[(2-chlorophenyl)methyl]-6-(dimethylcarbamoyl)-5-methyl-4-oxoimidazo[4,5-c]pyridin-2-yl]piperidin-3-yl]carbamate is sourced from PubChem (CID 58874391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).