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

C29H34ClN5O3 — CID 168962665

About 6-chloro-4-[[4-[(Z)-C-(2-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-methoxyphenyl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]cyclohexyl]-methylamino]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile (PubChem CID 168962665) has the molecular formula C29H34ClN5O3 and a molecular weight of 536.08 g/mol. Its IUPAC name is 6-chloro-4-[[4-[(Z)-C-(2-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-methoxyphenyl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]cyclohexyl]-methylamino]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile
• PubChem CID: 168962665
• Molecular Formula: C29H34ClN5O3
• Molecular Weight: 536.08 g/mol
• Exact Mass: 535.24
• IUPAC Name: 6-chloro-4-[[4-[(Z)-C-(2-methoxyphenyl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]cyclohexyl]-methylamino]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile
• SMILES: COc1ccccc1/C(=N\OC(C)(C)C)C1CCC(N(C)c2c(C#N)c(=O)n(C)c3ccc(Cl)nc23)CC1
• InChI: InChI=1S/C29H34ClN5O3/c1-29(2,3)38-33-25(20-9-7-8-10-23(20)37-6)18-11-13-19(14-12-18)34(4)27-21(17-31)28(36)35(5)22-15-16-24(30)32-26(22)27/h7-10,15-16,18-19H,11-14H2,1-6H3/b33-25-
• InChIKey: TVINGLXTXQAHOV-IVQJCJPDSA-N
• XLogP: 5.68
• TPSA: 92.74 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.08
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-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-methoxyphenyl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]cyclohexyl]-methylamino]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile (CID 168962665) is 6-chloro-4-[[4-[(Z)-C-(2-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-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-methoxyphenyl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]cyclohexyl]-methylamino]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile is COc1ccccc1/C(=N\OC(C)(C)C)C1CCC(N(C)c2c(C#N)c(=O)n(C)c3ccc(Cl)nc23)CC1.

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

The InChIKey is TVINGLXTXQAHOV-IVQJCJPDSA-N. The full InChI is InChI=1S/C29H34ClN5O3/c1-29(2,3)38-33-25(20-9-7-8-10-23(20)37-6)18-11-13-19(14-12-18)34(4)27-21(17-31)28(36)35(5)22-15-16-24(30)32-26(22)27/h7-10,15-16,18-19H,11-14H2,1-6H3/b33-25-.

What are the key properties of 6-chloro-4-[[4-[(Z)-C-(2-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-methoxyphenyl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]cyclohexyl]-methylamino]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile has a molecular weight of 536.08 g/mol, XLogP of 5.68, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-4-[[4-[(Z)-C-(2-methoxyphenyl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]cyclohexyl]-methylamino]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile is sourced from PubChem (CID 168962665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).