4-[[2-[[2-chloro-3-[3-[[3-[[[(2S)-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]methyl]cyclohexane-1-carboxylic acid

C41H47ClN8O4 — CID 135145776

About 4-[[2-[[2-chloro-3-[3-[[3-[[[(2S)-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]methyl]cyclohexane-1-carboxylic acid

4-[[2-[[2-chloro-3-[3-[[3-[[[(2S)-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]methyl]cyclohexane-1-carboxylic acid (PubChem CID 135145776) has the molecular formula C41H47ClN8O4 and a molecular weight of 751.33 g/mol. Its IUPAC name is 4-[[2-[[2-chloro-3-[3-[[3-[[[(2S)-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]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[2-[[2-chloro-3-[3-[[3-[[[(2S)-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]methyl]cyclohexane-1-carboxylic acid
• PubChem CID: 135145776
• Molecular Formula: C41H47ClN8O4
• Molecular Weight: 751.33 g/mol
• Exact Mass: 750.34
• IUPAC Name: 4-[[2-[[2-chloro-3-[3-[[3-[[[(2S)-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]methyl]cyclohexane-1-carboxylic acid
• SMILES: Cc1c(Nc2nccc3cc(CN[C@@H](C)CO)cnc23)cccc1-c1cccc(NC(=O)c2nc3c(n2C)CCN(CC2CCC(C(=O)O)CC2)C3)c1Cl
• InChI: InChI=1S/C41H47ClN8O4/c1-24(23-51)44-19-27-18-29-14-16-43-38(37(29)45-20-27)46-32-8-4-6-30(25(32)2)31-7-5-9-33(36(31)42)48-40(52)39-47-34-22-50(17-15-35(34)49(39)3)21-26-10-12-28(13-11-26)41(53)54/h4-9,14,16,18,20,24,26,28,44,51H,10-13,15,17,19,21-23H2,1-3H3,(H,43,46)(H,48,52)(H,53,54)/t24-,26?,28?/m0/s1
• InChIKey: JWMSALPVNLZNCA-ZXMABXINSA-N
• XLogP: 6.71
• TPSA: 157.53 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.33
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[2-chloro-3-[3-[[3-[[[(2S)-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]methyl]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[[2-[[2-chloro-3-[3-[[3-[[[(2S)-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]methyl]cyclohexane-1-carboxylic acid (CID 135145776) is 4-[[2-[[2-chloro-3-[3-[[3-[[[(2S)-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]methyl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[[2-[[2-chloro-3-[3-[[3-[[[(2S)-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]methyl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[[2-[[2-chloro-3-[3-[[3-[[[(2S)-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]methyl]cyclohexane-1-carboxylic acid is Cc1c(Nc2nccc3cc(CN[C@@H](C)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-[[[(2S)-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]methyl]cyclohexane-1-carboxylic acid?

The InChIKey is JWMSALPVNLZNCA-ZXMABXINSA-N. The full InChI is InChI=1S/C41H47ClN8O4/c1-24(23-51)44-19-27-18-29-14-16-43-38(37(29)45-20-27)46-32-8-4-6-30(25(32)2)31-7-5-9-33(36(31)42)48-40(52)39-47-34-22-50(17-15-35(34)49(39)3)21-26-10-12-28(13-11-26)41(53)54/h4-9,14,16,18,20,24,26,28,44,51H,10-13,15,17,19,21-23H2,1-3H3,(H,43,46)(H,48,52)(H,53,54)/t24-,26?,28?/m0/s1.

What are the key properties of 4-[[2-[[2-chloro-3-[3-[[3-[[[(2S)-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]methyl]cyclohexane-1-carboxylic acid?

4-[[2-[[2-chloro-3-[3-[[3-[[[(2S)-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]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 751.33 g/mol, XLogP of 6.71, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[[2-chloro-3-[3-[[3-[[[(2S)-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]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 135145776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).