(3R,4R)-2-[(1S,2S)-2-(azidomethylsulfonylamino)cyclohexyl]-3-(2,4-dichlorophenyl)-6-nitro-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide

C29H28Cl2N8O7S — CID 118358395

About (3R,4R)-2-[(1S,2S)-2-(azidomethylsulfonylamino)cyclohexyl]-3-(2,4-dichlorophenyl)-6-nitro-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide

(3R,4R)-2-[(1S,2S)-2-(azidomethylsulfonylamino)cyclohexyl]-3-(2,4-dichlorophenyl)-6-nitro-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 118358395) has the molecular formula C29H28Cl2N8O7S and a molecular weight of 703.57 g/mol. Its IUPAC name is (3R,4R)-2-[(1S,2S)-2-(azidomethylsulfonylamino)cyclohexyl]-3-(2,4-dichlorophenyl)-6-nitro-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

• Compound Name: (3R,4R)-2-[(1S,2S)-2-(azidomethylsulfonylamino)cyclohexyl]-3-(2,4-dichlorophenyl)-6-nitro-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide
• PubChem CID: 118358395
• Molecular Formula: C29H28Cl2N8O7S
• Molecular Weight: 703.57 g/mol
• Exact Mass: 702.12
• IUPAC Name: (3R,4R)-2-[(1S,2S)-2-(azidomethylsulfonylamino)cyclohexyl]-3-(2,4-dichlorophenyl)-6-nitro-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide
• SMILES: [N-]=[N+]=NCS(=O)(=O)N[C@H]1CCCC[C@@H]1N1C(=O)c2ccc([N+](=O)[O-])cc2[C@@H](C(=O)NOCc2ccccn2)[C@@H]1c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C29H28Cl2N8O7S/c30-17-8-10-21(23(31)13-17)27-26(28(40)35-46-15-18-5-3-4-12-33-18)22-14-19(39(42)43)9-11-20(22)29(41)38(27)25-7-2-1-6-24(25)36-47(44,45)16-34-37-32/h3-5,8-14,24-27,36H,1-2,6-7,15-16H2,(H,35,40)/t24-,25-,26+,27-/m0/s1
• InChIKey: PJAMJDYWZKBJMN-NFGXINMFSA-N
• XLogP: 5.32
• TPSA: 209.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.57
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-2-[(1S,2S)-2-(azidomethylsulfonylamino)cyclohexyl]-3-(2,4-dichlorophenyl)-6-nitro-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide?

The IUPAC name of (3R,4R)-2-[(1S,2S)-2-(azidomethylsulfonylamino)cyclohexyl]-3-(2,4-dichlorophenyl)-6-nitro-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide (CID 118358395) is (3R,4R)-2-[(1S,2S)-2-(azidomethylsulfonylamino)cyclohexyl]-3-(2,4-dichlorophenyl)-6-nitro-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide.

What is the SMILES notation for (3R,4R)-2-[(1S,2S)-2-(azidomethylsulfonylamino)cyclohexyl]-3-(2,4-dichlorophenyl)-6-nitro-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide?

The canonical SMILES for (3R,4R)-2-[(1S,2S)-2-(azidomethylsulfonylamino)cyclohexyl]-3-(2,4-dichlorophenyl)-6-nitro-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide is [N-]=[N+]=NCS(=O)(=O)N[C@H]1CCCC[C@@H]1N1C(=O)c2ccc([N+](=O)[O-])cc2[C@@H](C(=O)NOCc2ccccn2)[C@@H]1c1ccc(Cl)cc1Cl.

What is the InChIKey of (3R,4R)-2-[(1S,2S)-2-(azidomethylsulfonylamino)cyclohexyl]-3-(2,4-dichlorophenyl)-6-nitro-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide?

The InChIKey is PJAMJDYWZKBJMN-NFGXINMFSA-N. The full InChI is InChI=1S/C29H28Cl2N8O7S/c30-17-8-10-21(23(31)13-17)27-26(28(40)35-46-15-18-5-3-4-12-33-18)22-14-19(39(42)43)9-11-20(22)29(41)38(27)25-7-2-1-6-24(25)36-47(44,45)16-34-37-32/h3-5,8-14,24-27,36H,1-2,6-7,15-16H2,(H,35,40)/t24-,25-,26+,27-/m0/s1.

What are the key properties of (3R,4R)-2-[(1S,2S)-2-(azidomethylsulfonylamino)cyclohexyl]-3-(2,4-dichlorophenyl)-6-nitro-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide?

(3R,4R)-2-[(1S,2S)-2-(azidomethylsulfonylamino)cyclohexyl]-3-(2,4-dichlorophenyl)-6-nitro-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 703.57 g/mol, XLogP of 5.32, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-2-[(1S,2S)-2-(azidomethylsulfonylamino)cyclohexyl]-3-(2,4-dichlorophenyl)-6-nitro-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 118358395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).