4-[[2-[chloro-[3-[3-[[3-[[[(1S,2S)-2-hydroxycyclopentyl]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

C43H49ClN8O4 — CID 135145908

About 4-[[2-[chloro-[3-[3-[[3-[[[(1S,2S)-2-hydroxycyclopentyl]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-[chloro-[3-[3-[[3-[[[(1S,2S)-2-hydroxycyclopentyl]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 135145908) has the molecular formula C43H49ClN8O4 and a molecular weight of 777.37 g/mol. Its IUPAC name is 4-[[2-[chloro-[3-[3-[[3-[[[(1S,2S)-2-hydroxycyclopentyl]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-[chloro-[3-[3-[[3-[[[(1S,2S)-2-hydroxycyclopentyl]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: 135145908
• Molecular Formula: C43H49ClN8O4
• Molecular Weight: 777.37 g/mol
• Exact Mass: 776.36
• IUPAC Name: 4-[[2-[chloro-[3-[3-[[3-[[[(1S,2S)-2-hydroxycyclopentyl]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]4CCC[C@@H]4O)cnc23)cccc1-c1cccc(N(Cl)C(=O)c2nc3c(n2C)CCN(CC2CCC(C(=O)O)CC2)C3)c1
• InChI: InChI=1S/C43H49ClN8O4/c1-26-33(8-4-9-34(26)48-40-39-31(16-18-45-40)20-28(23-47-39)22-46-35-10-5-11-38(35)53)30-6-3-7-32(21-30)52(44)42(54)41-49-36-25-51(19-17-37(36)50(41)2)24-27-12-14-29(15-13-27)43(55)56/h3-4,6-9,16,18,20-21,23,27,29,35,38,46,53H,5,10-15,17,19,22,24-25H2,1-2H3,(H,45,48)(H,55,56)/t27?,29?,35-,38-/m0/s1
• InChIKey: UYCOUNNCKSAQKA-SPADJRTPSA-N
• XLogP: 7.14
• TPSA: 148.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.37
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[chloro-[3-[3-[[3-[[[(1S,2S)-2-hydroxycyclopentyl]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-[chloro-[3-[3-[[3-[[[(1S,2S)-2-hydroxycyclopentyl]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 135145908) is 4-[[2-[chloro-[3-[3-[[3-[[[(1S,2S)-2-hydroxycyclopentyl]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-[chloro-[3-[3-[[3-[[[(1S,2S)-2-hydroxycyclopentyl]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-[chloro-[3-[3-[[3-[[[(1S,2S)-2-hydroxycyclopentyl]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]4CCC[C@@H]4O)cnc23)cccc1-c1cccc(N(Cl)C(=O)c2nc3c(n2C)CCN(CC2CCC(C(=O)O)CC2)C3)c1.

What is the InChIKey of 4-[[2-[chloro-[3-[3-[[3-[[[(1S,2S)-2-hydroxycyclopentyl]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 UYCOUNNCKSAQKA-SPADJRTPSA-N. The full InChI is InChI=1S/C43H49ClN8O4/c1-26-33(8-4-9-34(26)48-40-39-31(16-18-45-40)20-28(23-47-39)22-46-35-10-5-11-38(35)53)30-6-3-7-32(21-30)52(44)42(54)41-49-36-25-51(19-17-37(36)50(41)2)24-27-12-14-29(15-13-27)43(55)56/h3-4,6-9,16,18,20-21,23,27,29,35,38,46,53H,5,10-15,17,19,22,24-25H2,1-2H3,(H,45,48)(H,55,56)/t27?,29?,35-,38-/m0/s1.

What are the key properties of 4-[[2-[chloro-[3-[3-[[3-[[[(1S,2S)-2-hydroxycyclopentyl]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-[chloro-[3-[3-[[3-[[[(1S,2S)-2-hydroxycyclopentyl]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 777.37 g/mol, XLogP of 7.14, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[chloro-[3-[3-[[3-[[[(1S,2S)-2-hydroxycyclopentyl]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 135145908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).