[(3R)-1-[3-[(2-chlorophenyl)methyl]-6-(3-methoxybenzoyl)-5-methyl-4-oxoimidazo[4,5-c]pyridin-2-yl]piperidin-3-yl]carbamic acid

C28H28ClN5O5 — CID 69442085

IUPAC[(3R)-1-[3-[(2-chlorophenyl)methyl]-6-(3-methoxybenzoyl)-5-methyl-4-oxoimidazo[4,5-c]pyridin-2-yl]piperidin-3-yl]carbamic acid
SMILESCOc1cccc(C(=O)c2cc3nc(N4CCC[C@@H](NC(=O)O)C4)n(Cc4ccccc4Cl)c3c(=O)n2C)c1
InChIInChI=1S/C28H28ClN5O5/c1-32-23(25(35)17-8-5-10-20(13-17)39-2)14-22-24(26(32)36)34(15-18-7-3-4-11-21(18)29)27(31-22)33-12-6-9-19(16-33)30-28(37)38/h3-5,7-8,10-11,13-14,19,30H,6,9,12,15-16H2,1-2H3,(H,37,38)/t19-/m1/s1
InChIKeyZQMAYDIWDNSYJR-LJQANCHMSA-N
MW550.02 g/mol
LogP3.91
Rot. Bonds7

About [(3R)-1-[3-[(2-chlorophenyl)methyl]-6-(3-methoxybenzoyl)-5-methyl-4-oxoimidazo[4,5-c]pyridin-2-yl]piperidin-3-yl]carbamic acid

[(3R)-1-[3-[(2-chlorophenyl)methyl]-6-(3-methoxybenzoyl)-5-methyl-4-oxoimidazo[4,5-c]pyridin-2-yl]piperidin-3-yl]carbamic acid (PubChem CID 69442085) has the molecular formula C28H28ClN5O5 and a molecular weight of 550.02 g/mol. Its IUPAC name is [(3R)-1-[3-[(2-chlorophenyl)methyl]-6-(3-methoxybenzoyl)-5-methyl-4-oxoimidazo[4,5-c]pyridin-2-yl]piperidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[(3R)-1-[3-[(2-chlorophenyl)methyl]-6-(3-methoxybenzoyl)-5-methyl-4-oxoimidazo[4,5-c]pyridin-2-yl]piperidin-3-yl]carbamic acid
PubChem CID69442085
Molecular FormulaC28H28ClN5O5
Molecular Weight550.02 g/mol
Exact Mass549.18
IUPAC Name[(3R)-1-[3-[(2-chlorophenyl)methyl]-6-(3-methoxybenzoyl)-5-methyl-4-oxoimidazo[4,5-c]pyridin-2-yl]piperidin-3-yl]carbamic acid
SMILESCOc1cccc(C(=O)c2cc3nc(N4CCC[C@@H](NC(=O)O)C4)n(Cc4ccccc4Cl)c3c(=O)n2C)c1
InChIInChI=1S/C28H28ClN5O5/c1-32-23(25(35)17-8-5-10-20(13-17)39-2)14-22-24(26(32)36)34(15-18-7-3-4-11-21(18)29)27(31-22)33-12-6-9-19(16-33)30-28(37)38/h3-5,7-8,10-11,13-14,19,30H,6,9,12,15-16H2,1-2H3,(H,37,38)/t19-/m1/s1
InChIKeyZQMAYDIWDNSYJR-LJQANCHMSA-N
XLogP3.91
TPSA118.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.02
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[3-[(2-chlorophenyl)methyl]-6-(3-methoxybenzoyl)-5-methyl-4-oxoimidazo[4,5-c]pyridin-2-yl]piperidin-3-yl]carbamic acid?
The IUPAC name of [(3R)-1-[3-[(2-chlorophenyl)methyl]-6-(3-methoxybenzoyl)-5-methyl-4-oxoimidazo[4,5-c]pyridin-2-yl]piperidin-3-yl]carbamic acid (CID 69442085) is [(3R)-1-[3-[(2-chlorophenyl)methyl]-6-(3-methoxybenzoyl)-5-methyl-4-oxoimidazo[4,5-c]pyridin-2-yl]piperidin-3-yl]carbamic acid.
What is the SMILES notation for [(3R)-1-[3-[(2-chlorophenyl)methyl]-6-(3-methoxybenzoyl)-5-methyl-4-oxoimidazo[4,5-c]pyridin-2-yl]piperidin-3-yl]carbamic acid?
The canonical SMILES for [(3R)-1-[3-[(2-chlorophenyl)methyl]-6-(3-methoxybenzoyl)-5-methyl-4-oxoimidazo[4,5-c]pyridin-2-yl]piperidin-3-yl]carbamic acid is COc1cccc(C(=O)c2cc3nc(N4CCC[C@@H](NC(=O)O)C4)n(Cc4ccccc4Cl)c3c(=O)n2C)c1.
What is the InChIKey of [(3R)-1-[3-[(2-chlorophenyl)methyl]-6-(3-methoxybenzoyl)-5-methyl-4-oxoimidazo[4,5-c]pyridin-2-yl]piperidin-3-yl]carbamic acid?
The InChIKey is ZQMAYDIWDNSYJR-LJQANCHMSA-N. The full InChI is InChI=1S/C28H28ClN5O5/c1-32-23(25(35)17-8-5-10-20(13-17)39-2)14-22-24(26(32)36)34(15-18-7-3-4-11-21(18)29)27(31-22)33-12-6-9-19(16-33)30-28(37)38/h3-5,7-8,10-11,13-14,19,30H,6,9,12,15-16H2,1-2H3,(H,37,38)/t19-/m1/s1.
What are the key properties of [(3R)-1-[3-[(2-chlorophenyl)methyl]-6-(3-methoxybenzoyl)-5-methyl-4-oxoimidazo[4,5-c]pyridin-2-yl]piperidin-3-yl]carbamic acid?
[(3R)-1-[3-[(2-chlorophenyl)methyl]-6-(3-methoxybenzoyl)-5-methyl-4-oxoimidazo[4,5-c]pyridin-2-yl]piperidin-3-yl]carbamic acid has a molecular weight of 550.02 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[3-[(2-chlorophenyl)methyl]-6-(3-methoxybenzoyl)-5-methyl-4-oxoimidazo[4,5-c]pyridin-2-yl]piperidin-3-yl]carbamic acid is sourced from PubChem (CID 69442085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).