4-[[2-[[2-chloro-3-[3-[[3-(hydroxymethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclohexane-1-carboxylic acid

C38H40ClN7O4 — CID 135145906

IUPAC4-[[2-[[2-chloro-3-[3-[[3-(hydroxymethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclohexane-1-carboxylic acid
SMILESCc1c(Nc2nccc3cc(CO)cnc23)cccc1-c1cccc(NC(=O)c2nc3c(n2C)CCN(CC2CCC(C(=O)O)CC2)C3)c1Cl
InChIInChI=1S/C38H40ClN7O4/c1-22-27(5-3-7-29(22)42-35-34-26(13-15-40-35)17-24(21-47)18-41-34)28-6-4-8-30(33(28)39)44-37(48)36-43-31-20-46(16-14-32(31)45(36)2)19-23-9-11-25(12-10-23)38(49)50/h3-8,13,15,17-18,23,25,47H,9-12,14,16,19-21H2,1-2H3,(H,40,42)(H,44,48)(H,49,50)
InChIKeyZXJQCUFLSFGWEM-UHFFFAOYSA-N
MW694.24 g/mol
LogP6.73
Rot. Bonds9

About 4-[[2-[[2-chloro-3-[3-[[3-(hydroxymethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclohexane-1-carboxylic acid

4-[[2-[[2-chloro-3-[3-[[3-(hydroxymethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclohexane-1-carboxylic acid (PubChem CID 135145906) has the molecular formula C38H40ClN7O4 and a molecular weight of 694.24 g/mol. Its IUPAC name is 4-[[2-[[2-chloro-3-[3-[[3-(hydroxymethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-[[2-chloro-3-[3-[[3-(hydroxymethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclohexane-1-carboxylic acid
PubChem CID135145906
Molecular FormulaC38H40ClN7O4
Molecular Weight694.24 g/mol
Exact Mass693.28
IUPAC Name4-[[2-[[2-chloro-3-[3-[[3-(hydroxymethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclohexane-1-carboxylic acid
SMILESCc1c(Nc2nccc3cc(CO)cnc23)cccc1-c1cccc(NC(=O)c2nc3c(n2C)CCN(CC2CCC(C(=O)O)CC2)C3)c1Cl
InChIInChI=1S/C38H40ClN7O4/c1-22-27(5-3-7-29(22)42-35-34-26(13-15-40-35)17-24(21-47)18-41-34)28-6-4-8-30(33(28)39)44-37(48)36-43-31-20-46(16-14-32(31)45(36)2)19-23-9-11-25(12-10-23)38(49)50/h3-8,13,15,17-18,23,25,47H,9-12,14,16,19-21H2,1-2H3,(H,40,42)(H,44,48)(H,49,50)
InChIKeyZXJQCUFLSFGWEM-UHFFFAOYSA-N
XLogP6.73
TPSA145.50 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.24
LogP ≤ 56.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 4-[[2-[[2-chloro-3-[3-[[3-(hydroxymethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[2-chloro-3-[3-[[3-(hydroxymethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[2-[[2-chloro-3-[3-[[3-(hydroxymethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclohexane-1-carboxylic acid (CID 135145906) is 4-[[2-[[2-chloro-3-[3-[[3-(hydroxymethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[2-[[2-chloro-3-[3-[[3-(hydroxymethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[2-[[2-chloro-3-[3-[[3-(hydroxymethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclohexane-1-carboxylic acid is Cc1c(Nc2nccc3cc(CO)cnc23)cccc1-c1cccc(NC(=O)c2nc3c(n2C)CCN(CC2CCC(C(=O)O)CC2)C3)c1Cl.
What is the InChIKey of 4-[[2-[[2-chloro-3-[3-[[3-(hydroxymethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is ZXJQCUFLSFGWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40ClN7O4/c1-22-27(5-3-7-29(22)42-35-34-26(13-15-40-35)17-24(21-47)18-41-34)28-6-4-8-30(33(28)39)44-37(48)36-43-31-20-46(16-14-32(31)45(36)2)19-23-9-11-25(12-10-23)38(49)50/h3-8,13,15,17-18,23,25,47H,9-12,14,16,19-21H2,1-2H3,(H,40,42)(H,44,48)(H,49,50).
What are the key properties of 4-[[2-[[2-chloro-3-[3-[[3-(hydroxymethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclohexane-1-carboxylic acid?
4-[[2-[[2-chloro-3-[3-[[3-(hydroxymethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 694.24 g/mol, XLogP of 6.73, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[2-chloro-3-[3-[[3-(hydroxymethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 135145906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).