(3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-[(4-methoxy-3-nitrophenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide

C27H34ClN3O6 — CID 66726496

About (3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-[(4-methoxy-3-nitrophenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide

(3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-[(4-methoxy-3-nitrophenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide (PubChem CID 66726496) has the molecular formula C27H34ClN3O6 and a molecular weight of 532.04 g/mol. Its IUPAC name is (3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-[(4-methoxy-3-nitrophenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-[(4-methoxy-3-nitrophenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide
• PubChem CID: 66726496
• Molecular Formula: C27H34ClN3O6
• Molecular Weight: 532.04 g/mol
• Exact Mass: 531.21
• IUPAC Name: (3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-[(4-methoxy-3-nitrophenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide
• SMILES: COc1ccc(CN2CC[C@@H](C(=O)N(Cc3cc(Cl)c4c(c3)OCCCO4)CC(C)C)C2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C27H34ClN3O6/c1-18(2)14-30(16-20-11-22(28)26-25(13-20)36-9-4-10-37-26)27(32)21-7-8-29(17-21)15-19-5-6-24(35-3)23(12-19)31(33)34/h5-6,11-13,18,21H,4,7-10,14-17H2,1-3H3/t21-/m1/s1
• InChIKey: CGSHYJZDKOXBBM-OAQYLSRUSA-N
• XLogP: 4.92
• TPSA: 94.38 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.04
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-[(4-methoxy-3-nitrophenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide?

The IUPAC name of (3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-[(4-methoxy-3-nitrophenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide (CID 66726496) is (3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-[(4-methoxy-3-nitrophenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide.

What is the SMILES notation for (3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-[(4-methoxy-3-nitrophenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide?

The canonical SMILES for (3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-[(4-methoxy-3-nitrophenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide is COc1ccc(CN2CC[C@@H](C(=O)N(Cc3cc(Cl)c4c(c3)OCCCO4)CC(C)C)C2)cc1[N+](=O)[O-].

What is the InChIKey of (3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-[(4-methoxy-3-nitrophenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide?

The InChIKey is CGSHYJZDKOXBBM-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H34ClN3O6/c1-18(2)14-30(16-20-11-22(28)26-25(13-20)36-9-4-10-37-26)27(32)21-7-8-29(17-21)15-19-5-6-24(35-3)23(12-19)31(33)34/h5-6,11-13,18,21H,4,7-10,14-17H2,1-3H3/t21-/m1/s1.

What are the key properties of (3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-[(4-methoxy-3-nitrophenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide?

(3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-[(4-methoxy-3-nitrophenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide has a molecular weight of 532.04 g/mol, XLogP of 4.92, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-[(4-methoxy-3-nitrophenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 66726496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).