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

C42H49ClN8O4 — CID 135145811

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

4-[2-[2-[[2-chloro-3-[3-[[3-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]cyclohexane-1-carboxylic acid (PubChem CID 135145811) has the molecular formula C42H49ClN8O4 and a molecular weight of 765.36 g/mol. Its IUPAC name is 4-[2-[2-[[2-chloro-3-[3-[[3-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[2-[2-[[2-chloro-3-[3-[[3-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]cyclohexane-1-carboxylic acid
• PubChem CID: 135145811
• Molecular Formula: C42H49ClN8O4
• Molecular Weight: 765.36 g/mol
• Exact Mass: 764.36
• IUPAC Name: 4-[2-[2-[[2-chloro-3-[3-[[3-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]cyclohexane-1-carboxylic acid
• SMILES: Cc1c(Nc2nccc3cc(CN[C@H](C)CO)cnc23)cccc1-c1cccc(NC(=O)c2nc3c(n2C)CCN(CCC2CCC(C(=O)O)CC2)C3)c1Cl
• InChI: InChI=1S/C42H49ClN8O4/c1-25(24-52)45-21-28-20-30-14-17-44-39(38(30)46-22-28)47-33-8-4-6-31(26(33)2)32-7-5-9-34(37(32)43)49-41(53)40-48-35-23-51(19-16-36(35)50(40)3)18-15-27-10-12-29(13-11-27)42(54)55/h4-9,14,17,20,22,25,27,29,45,52H,10-13,15-16,18-19,21,23-24H2,1-3H3,(H,44,47)(H,49,53)(H,54,55)/t25-,27?,29?/m1/s1
• InChIKey: XVHOOJBWIPHJLB-KZEUERNQSA-N
• XLogP: 7.10
• TPSA: 157.53 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.36
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[[2-chloro-3-[3-[[3-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[2-[2-[[2-chloro-3-[3-[[3-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]cyclohexane-1-carboxylic acid (CID 135145811) is 4-[2-[2-[[2-chloro-3-[3-[[3-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[2-[2-[[2-chloro-3-[3-[[3-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[2-[2-[[2-chloro-3-[3-[[3-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]cyclohexane-1-carboxylic acid is Cc1c(Nc2nccc3cc(CN[C@H](C)CO)cnc23)cccc1-c1cccc(NC(=O)c2nc3c(n2C)CCN(CCC2CCC(C(=O)O)CC2)C3)c1Cl.

What is the InChIKey of 4-[2-[2-[[2-chloro-3-[3-[[3-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]cyclohexane-1-carboxylic acid?

The InChIKey is XVHOOJBWIPHJLB-KZEUERNQSA-N. The full InChI is InChI=1S/C42H49ClN8O4/c1-25(24-52)45-21-28-20-30-14-17-44-39(38(30)46-22-28)47-33-8-4-6-31(26(33)2)32-7-5-9-34(37(32)43)49-41(53)40-48-35-23-51(19-16-36(35)50(40)3)18-15-27-10-12-29(13-11-27)42(54)55/h4-9,14,17,20,22,25,27,29,45,52H,10-13,15-16,18-19,21,23-24H2,1-3H3,(H,44,47)(H,49,53)(H,54,55)/t25-,27?,29?/m1/s1.

What are the key properties of 4-[2-[2-[[2-chloro-3-[3-[[3-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]cyclohexane-1-carboxylic acid?

4-[2-[2-[[2-chloro-3-[3-[[3-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]cyclohexane-1-carboxylic acid has a molecular weight of 765.36 g/mol, XLogP of 7.10, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[[2-chloro-3-[3-[[3-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 135145811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).