6-chloro-4-[[4-[(Z)-N-cyclopropyloxy-C-phenylcarbonimidoyl]cyclohexyl]-methylamino]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile

C27H28ClN5O2 — CID 166903758

About 6-chloro-4-[[4-[(Z)-N-cyclopropyloxy-C-phenylcarbonimidoyl]cyclohexyl]-methylamino]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile

6-chloro-4-[[4-[(Z)-N-cyclopropyloxy-C-phenylcarbonimidoyl]cyclohexyl]-methylamino]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile (PubChem CID 166903758) has the molecular formula C27H28ClN5O2 and a molecular weight of 490.01 g/mol. Its IUPAC name is 6-chloro-4-[[4-[(Z)-N-cyclopropyloxy-C-phenylcarbonimidoyl]cyclohexyl]-methylamino]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-chloro-4-[[4-[(Z)-N-cyclopropyloxy-C-phenylcarbonimidoyl]cyclohexyl]-methylamino]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile
• PubChem CID: 166903758
• Molecular Formula: C27H28ClN5O2
• Molecular Weight: 490.01 g/mol
• Exact Mass: 489.19
• IUPAC Name: 6-chloro-4-[[4-[(Z)-N-cyclopropyloxy-C-phenylcarbonimidoyl]cyclohexyl]-methylamino]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile
• SMILES: CN(c1c(C#N)c(=O)n(C)c2ccc(Cl)nc12)C1CCC(/C(=N/OC2CC2)c2ccccc2)CC1
• InChI: InChI=1S/C27H28ClN5O2/c1-32(26-21(16-29)27(34)33(2)22-14-15-23(28)30-25(22)26)19-10-8-18(9-11-19)24(31-35-20-12-13-20)17-6-4-3-5-7-17/h3-7,14-15,18-20H,8-13H2,1-2H3/b31-24+
• InChIKey: BCAWAQUAIPSILH-QFMPWRQOSA-N
• XLogP: 5.04
• TPSA: 83.51 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.01
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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)-N-cyclopropyloxy-C-phenylcarbonimidoyl]cyclohexyl]-methylamino]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile?

The IUPAC name of 6-chloro-4-[[4-[(Z)-N-cyclopropyloxy-C-phenylcarbonimidoyl]cyclohexyl]-methylamino]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile (CID 166903758) is 6-chloro-4-[[4-[(Z)-N-cyclopropyloxy-C-phenylcarbonimidoyl]cyclohexyl]-methylamino]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile.

What is the SMILES notation for 6-chloro-4-[[4-[(Z)-N-cyclopropyloxy-C-phenylcarbonimidoyl]cyclohexyl]-methylamino]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile?

The canonical SMILES for 6-chloro-4-[[4-[(Z)-N-cyclopropyloxy-C-phenylcarbonimidoyl]cyclohexyl]-methylamino]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile is CN(c1c(C#N)c(=O)n(C)c2ccc(Cl)nc12)C1CCC(/C(=N/OC2CC2)c2ccccc2)CC1.

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

The InChIKey is BCAWAQUAIPSILH-QFMPWRQOSA-N. The full InChI is InChI=1S/C27H28ClN5O2/c1-32(26-21(16-29)27(34)33(2)22-14-15-23(28)30-25(22)26)19-10-8-18(9-11-19)24(31-35-20-12-13-20)17-6-4-3-5-7-17/h3-7,14-15,18-20H,8-13H2,1-2H3/b31-24+.

What are the key properties of 6-chloro-4-[[4-[(Z)-N-cyclopropyloxy-C-phenylcarbonimidoyl]cyclohexyl]-methylamino]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile?

6-chloro-4-[[4-[(Z)-N-cyclopropyloxy-C-phenylcarbonimidoyl]cyclohexyl]-methylamino]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile has a molecular weight of 490.01 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-4-[[4-[(Z)-N-cyclopropyloxy-C-phenylcarbonimidoyl]cyclohexyl]-methylamino]-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile is sourced from PubChem (CID 166903758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).