3-[[6-[2-[3-[[5-(1-acetylpiperidin-4-yl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-chlorophenyl]-3-chloro-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]propanoic acid

C36H40Cl2N8O5 — CID 170735124

About 3-[[6-[2-[3-[[5-(1-acetylpiperidin-4-yl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-chlorophenyl]-3-chloro-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]propanoic acid

3-[[6-[2-[3-[[5-(1-acetylpiperidin-4-yl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-chlorophenyl]-3-chloro-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]propanoic acid (PubChem CID 170735124) has the molecular formula C36H40Cl2N8O5 and a molecular weight of 735.67 g/mol. Its IUPAC name is 3-[[6-[2-[3-[[5-(1-acetylpiperidin-4-yl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-chlorophenyl]-3-chloro-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[6-[2-[3-[[5-(1-acetylpiperidin-4-yl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-chlorophenyl]-3-chloro-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]propanoic acid
• PubChem CID: 170735124
• Molecular Formula: C36H40Cl2N8O5
• Molecular Weight: 735.67 g/mol
• Exact Mass: 734.25
• IUPAC Name: 3-[[6-[2-[3-[[5-(1-acetylpiperidin-4-yl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-chlorophenyl]-3-chloro-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]propanoic acid
• SMILES: COc1nc(-c2ccnc(-c3cccc(NC(=O)c4nc5c(n4C)CCN(C4CCN(C(C)=O)CC4)C5)c3Cl)c2Cl)ccc1CNCCC(=O)O
• InChI: InChI=1S/C36H40Cl2N8O5/c1-21(47)45-16-11-23(12-17-45)46-18-13-29-28(20-46)41-34(44(29)2)35(50)42-27-6-4-5-25(31(27)37)33-32(38)24(9-15-40-33)26-8-7-22(36(43-26)51-3)19-39-14-10-30(48)49/h4-9,15,23,39H,10-14,16-20H2,1-3H3,(H,42,50)(H,48,49)
• InChIKey: JLUZPNXYFUREKP-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 154.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.67
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[2-[3-[[5-(1-acetylpiperidin-4-yl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-chlorophenyl]-3-chloro-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]propanoic acid?

The IUPAC name of 3-[[6-[2-[3-[[5-(1-acetylpiperidin-4-yl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-chlorophenyl]-3-chloro-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]propanoic acid (CID 170735124) is 3-[[6-[2-[3-[[5-(1-acetylpiperidin-4-yl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-chlorophenyl]-3-chloro-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]propanoic acid.

What is the SMILES notation for 3-[[6-[2-[3-[[5-(1-acetylpiperidin-4-yl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-chlorophenyl]-3-chloro-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]propanoic acid?

The canonical SMILES for 3-[[6-[2-[3-[[5-(1-acetylpiperidin-4-yl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-chlorophenyl]-3-chloro-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]propanoic acid is COc1nc(-c2ccnc(-c3cccc(NC(=O)c4nc5c(n4C)CCN(C4CCN(C(C)=O)CC4)C5)c3Cl)c2Cl)ccc1CNCCC(=O)O.

What is the InChIKey of 3-[[6-[2-[3-[[5-(1-acetylpiperidin-4-yl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-chlorophenyl]-3-chloro-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]propanoic acid?

The InChIKey is JLUZPNXYFUREKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40Cl2N8O5/c1-21(47)45-16-11-23(12-17-45)46-18-13-29-28(20-46)41-34(44(29)2)35(50)42-27-6-4-5-25(31(27)37)33-32(38)24(9-15-40-33)26-8-7-22(36(43-26)51-3)19-39-14-10-30(48)49/h4-9,15,23,39H,10-14,16-20H2,1-3H3,(H,42,50)(H,48,49).

What are the key properties of 3-[[6-[2-[3-[[5-(1-acetylpiperidin-4-yl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-chlorophenyl]-3-chloro-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]propanoic acid?

3-[[6-[2-[3-[[5-(1-acetylpiperidin-4-yl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-chlorophenyl]-3-chloro-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]propanoic acid has a molecular weight of 735.67 g/mol, XLogP of 5.05, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-[2-[3-[[5-(1-acetylpiperidin-4-yl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-chlorophenyl]-3-chloro-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]propanoic acid is sourced from PubChem (CID 170735124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).