6-chloro-4-[[4-[(Z)-C-(2-hydroxy-4-methoxyphenyl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]cyclohexyl]-methylamino]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile

C29H34ClN5O4 — CID 168962772

About 6-chloro-4-[[4-[(Z)-C-(2-hydroxy-4-methoxyphenyl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]cyclohexyl]-methylamino]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile

6-chloro-4-[[4-[(Z)-C-(2-hydroxy-4-methoxyphenyl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]cyclohexyl]-methylamino]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile (PubChem CID 168962772) has the molecular formula C29H34ClN5O4 and a molecular weight of 552.08 g/mol. Its IUPAC name is 6-chloro-4-[[4-[(Z)-C-(2-hydroxy-4-methoxyphenyl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]cyclohexyl]-methylamino]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-chloro-4-[[4-[(Z)-C-(2-hydroxy-4-methoxyphenyl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]cyclohexyl]-methylamino]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile
• PubChem CID: 168962772
• Molecular Formula: C29H34ClN5O4
• Molecular Weight: 552.08 g/mol
• Exact Mass: 551.23
• IUPAC Name: 6-chloro-4-[[4-[(Z)-C-(2-hydroxy-4-methoxyphenyl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]cyclohexyl]-methylamino]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile
• SMILES: COc1ccc(/C(=N\OC(C)(C)C)C2CCC(N(C)c3c(C#N)c(=O)n(C)c4ccc(Cl)nc34)CC2)c(O)c1
• InChI: InChI=1S/C29H34ClN5O4/c1-29(2,3)39-33-25(20-12-11-19(38-6)15-23(20)36)17-7-9-18(10-8-17)34(4)27-21(16-31)28(37)35(5)22-13-14-24(30)32-26(22)27/h11-15,17-18,36H,7-10H2,1-6H3/b33-25-
• InChIKey: HEQSBULRBOMGDH-IVQJCJPDSA-N
• XLogP: 5.39
• TPSA: 112.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.08
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[[4-[(Z)-C-(2-hydroxy-4-methoxyphenyl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]cyclohexyl]-methylamino]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile?

The IUPAC name of 6-chloro-4-[[4-[(Z)-C-(2-hydroxy-4-methoxyphenyl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]cyclohexyl]-methylamino]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile (CID 168962772) is 6-chloro-4-[[4-[(Z)-C-(2-hydroxy-4-methoxyphenyl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]cyclohexyl]-methylamino]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile.

What is the SMILES notation for 6-chloro-4-[[4-[(Z)-C-(2-hydroxy-4-methoxyphenyl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]cyclohexyl]-methylamino]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile?

The canonical SMILES for 6-chloro-4-[[4-[(Z)-C-(2-hydroxy-4-methoxyphenyl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]cyclohexyl]-methylamino]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile is COc1ccc(/C(=N\OC(C)(C)C)C2CCC(N(C)c3c(C#N)c(=O)n(C)c4ccc(Cl)nc34)CC2)c(O)c1.

What is the InChIKey of 6-chloro-4-[[4-[(Z)-C-(2-hydroxy-4-methoxyphenyl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]cyclohexyl]-methylamino]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile?

The InChIKey is HEQSBULRBOMGDH-IVQJCJPDSA-N. The full InChI is InChI=1S/C29H34ClN5O4/c1-29(2,3)39-33-25(20-12-11-19(38-6)15-23(20)36)17-7-9-18(10-8-17)34(4)27-21(16-31)28(37)35(5)22-13-14-24(30)32-26(22)27/h11-15,17-18,36H,7-10H2,1-6H3/b33-25-.

What are the key properties of 6-chloro-4-[[4-[(Z)-C-(2-hydroxy-4-methoxyphenyl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]cyclohexyl]-methylamino]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile?

6-chloro-4-[[4-[(Z)-C-(2-hydroxy-4-methoxyphenyl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]cyclohexyl]-methylamino]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile has a molecular weight of 552.08 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-4-[[4-[(Z)-C-(2-hydroxy-4-methoxyphenyl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]cyclohexyl]-methylamino]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile is sourced from PubChem (CID 168962772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).