(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-nitrosocyclohexyl]-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide

C29H27Cl2N3O4 — CID 89098244

About (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-nitrosocyclohexyl]-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide

(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-nitrosocyclohexyl]-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 89098244) has the molecular formula C29H27Cl2N3O4 and a molecular weight of 552.46 g/mol. Its IUPAC name is (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-nitrosocyclohexyl]-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

• Compound Name: (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-nitrosocyclohexyl]-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide
• PubChem CID: 89098244
• Molecular Formula: C29H27Cl2N3O4
• Molecular Weight: 552.46 g/mol
• Exact Mass: 551.14
• IUPAC Name: (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-nitrosocyclohexyl]-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide
• SMILES: O=N[C@H]1CCCC[C@@H]1N1C(=O)c2ccccc2[C@@H](C(=O)NOCc2ccccc2)[C@@H]1c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C29H27Cl2N3O4/c30-19-14-15-22(23(31)16-19)27-26(28(35)33-38-17-18-8-2-1-3-9-18)20-10-4-5-11-21(20)29(36)34(27)25-13-7-6-12-24(25)32-37/h1-5,8-11,14-16,24-27H,6-7,12-13,17H2,(H,33,35)/t24-,25-,26+,27-/m0/s1
• InChIKey: OPJCONOLSLVROO-NFGXINMFSA-N
• XLogP: 6.60
• TPSA: 88.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.46
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-nitrosocyclohexyl]-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide?

The IUPAC name of (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-nitrosocyclohexyl]-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide (CID 89098244) is (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-nitrosocyclohexyl]-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide.

What is the SMILES notation for (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-nitrosocyclohexyl]-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide?

The canonical SMILES for (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-nitrosocyclohexyl]-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide is O=N[C@H]1CCCC[C@@H]1N1C(=O)c2ccccc2[C@@H](C(=O)NOCc2ccccc2)[C@@H]1c1ccc(Cl)cc1Cl.

What is the InChIKey of (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-nitrosocyclohexyl]-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide?

The InChIKey is OPJCONOLSLVROO-NFGXINMFSA-N. The full InChI is InChI=1S/C29H27Cl2N3O4/c30-19-14-15-22(23(31)16-19)27-26(28(35)33-38-17-18-8-2-1-3-9-18)20-10-4-5-11-21(20)29(36)34(27)25-13-7-6-12-24(25)32-37/h1-5,8-11,14-16,24-27H,6-7,12-13,17H2,(H,33,35)/t24-,25-,26+,27-/m0/s1.

What are the key properties of (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-nitrosocyclohexyl]-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide?

(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-nitrosocyclohexyl]-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 552.46 g/mol, XLogP of 6.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-nitrosocyclohexyl]-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 89098244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).