4-[(6-chloro-3-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-1-methoxynaphthalene-2-carboxamide;N-[(1S,2S)-2-hydroxycyclohexyl]-1-methoxy-4-[(6-methyl-3-pyridinyl)methyl]naphthalene-2-carboxamide

C49H53ClN4O6 — CID 161242138

About 4-[(6-chloro-3-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-1-methoxynaphthalene-2-carboxamide;N-[(1S,2S)-2-hydroxycyclohexyl]-1-methoxy-4-[(6-methyl-3-pyridinyl)methyl]naphthalene-2-carboxamide

4-[(6-chloro-3-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-1-methoxynaphthalene-2-carboxamide;N-[(1S,2S)-2-hydroxycyclohexyl]-1-methoxy-4-[(6-methyl-3-pyridinyl)methyl]naphthalene-2-carboxamide (PubChem CID 161242138) has the molecular formula C49H53ClN4O6 and a molecular weight of 829.44 g/mol. Its IUPAC name is 4-[(6-chloro-3-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-1-methoxynaphthalene-2-carboxamide;N-[(1S,2S)-2-hydroxycyclohexyl]-1-methoxy-4-[(6-methyl-3-pyridinyl)methyl]naphthalene-2-carboxamide.

Molecular Properties

• Compound Name: 4-[(6-chloro-3-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-1-methoxynaphthalene-2-carboxamide;N-[(1S,2S)-2-hydroxycyclohexyl]-1-methoxy-4-[(6-methyl-3-pyridinyl)methyl]naphthalene-2-carboxamide
• PubChem CID: 161242138
• Molecular Formula: C49H53ClN4O6
• Molecular Weight: 829.44 g/mol
• Exact Mass: 828.37
• IUPAC Name: 4-[(6-chloro-3-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-1-methoxynaphthalene-2-carboxamide;N-[(1S,2S)-2-hydroxycyclohexyl]-1-methoxy-4-[(6-methyl-3-pyridinyl)methyl]naphthalene-2-carboxamide
• SMILES: COc1c(C(=O)N[C@H]2CCCC[C@@H]2O)cc(Cc2ccc(C)nc2)c2ccccc12.COc1c(C(=O)N[C@H]2CCCC[C@@H]2O)cc(Cc2ccc(Cl)nc2)c2ccccc12
• InChI: InChI=1S/C25H28N2O3.C24H25ClN2O3/c1-16-11-12-17(15-26-16)13-18-14-21(24(30-2)20-8-4-3-7-19(18)20)25(29)27-22-9-5-6-10-23(22)28;1-30-23-18-7-3-2-6-17(18)16(12-15-10-11-22(25)26-14-15)13-19(23)24(29)27-20-8-4-5-9-21(20)28/h3-4,7-8,11-12,14-15,22-23,28H,5-6,9-10,13H2,1-2H3,(H,27,29);2-3,6-7,10-11,13-14,20-21,28H,4-5,8-9,12H2,1H3,(H,27,29)/t22-,23-;20-,21-/m00/s1
• InChIKey: VADPEUJEBRVDCE-LFUFWTPNSA-N
• XLogP: 8.70
• TPSA: 142.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.44
LogP ≤ 5	8.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-3-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-1-methoxynaphthalene-2-carboxamide;N-[(1S,2S)-2-hydroxycyclohexyl]-1-methoxy-4-[(6-methyl-3-pyridinyl)methyl]naphthalene-2-carboxamide?

The IUPAC name of 4-[(6-chloro-3-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-1-methoxynaphthalene-2-carboxamide;N-[(1S,2S)-2-hydroxycyclohexyl]-1-methoxy-4-[(6-methyl-3-pyridinyl)methyl]naphthalene-2-carboxamide (CID 161242138) is 4-[(6-chloro-3-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-1-methoxynaphthalene-2-carboxamide;N-[(1S,2S)-2-hydroxycyclohexyl]-1-methoxy-4-[(6-methyl-3-pyridinyl)methyl]naphthalene-2-carboxamide.

What is the SMILES notation for 4-[(6-chloro-3-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-1-methoxynaphthalene-2-carboxamide;N-[(1S,2S)-2-hydroxycyclohexyl]-1-methoxy-4-[(6-methyl-3-pyridinyl)methyl]naphthalene-2-carboxamide?

The canonical SMILES for 4-[(6-chloro-3-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-1-methoxynaphthalene-2-carboxamide;N-[(1S,2S)-2-hydroxycyclohexyl]-1-methoxy-4-[(6-methyl-3-pyridinyl)methyl]naphthalene-2-carboxamide is COc1c(C(=O)N[C@H]2CCCC[C@@H]2O)cc(Cc2ccc(C)nc2)c2ccccc12.COc1c(C(=O)N[C@H]2CCCC[C@@H]2O)cc(Cc2ccc(Cl)nc2)c2ccccc12.

What is the InChIKey of 4-[(6-chloro-3-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-1-methoxynaphthalene-2-carboxamide;N-[(1S,2S)-2-hydroxycyclohexyl]-1-methoxy-4-[(6-methyl-3-pyridinyl)methyl]naphthalene-2-carboxamide?

The InChIKey is VADPEUJEBRVDCE-LFUFWTPNSA-N. The full InChI is InChI=1S/C25H28N2O3.C24H25ClN2O3/c1-16-11-12-17(15-26-16)13-18-14-21(24(30-2)20-8-4-3-7-19(18)20)25(29)27-22-9-5-6-10-23(22)28;1-30-23-18-7-3-2-6-17(18)16(12-15-10-11-22(25)26-14-15)13-19(23)24(29)27-20-8-4-5-9-21(20)28/h3-4,7-8,11-12,14-15,22-23,28H,5-6,9-10,13H2,1-2H3,(H,27,29);2-3,6-7,10-11,13-14,20-21,28H,4-5,8-9,12H2,1H3,(H,27,29)/t22-,23-;20-,21-/m00/s1.

What are the key properties of 4-[(6-chloro-3-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-1-methoxynaphthalene-2-carboxamide;N-[(1S,2S)-2-hydroxycyclohexyl]-1-methoxy-4-[(6-methyl-3-pyridinyl)methyl]naphthalene-2-carboxamide?

4-[(6-chloro-3-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-1-methoxynaphthalene-2-carboxamide;N-[(1S,2S)-2-hydroxycyclohexyl]-1-methoxy-4-[(6-methyl-3-pyridinyl)methyl]naphthalene-2-carboxamide has a molecular weight of 829.44 g/mol, XLogP of 8.70, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6-chloro-3-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-1-methoxynaphthalene-2-carboxamide;N-[(1S,2S)-2-hydroxycyclohexyl]-1-methoxy-4-[(6-methyl-3-pyridinyl)methyl]naphthalene-2-carboxamide is sourced from PubChem (CID 161242138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).