5-bromo-2-[(4S,5R)-2-(7-hydroxyisoquinoline-4-carbonyl)-4-phenyl-2,7-diazaspiro[4.4]nonan-7-yl]-N-methyl-3-nitrobenzamide

C31H28BrN5O5 — CID 164820596

About 5-bromo-2-[(4S,5R)-2-(7-hydroxyisoquinoline-4-carbonyl)-4-phenyl-2,7-diazaspiro[4.4]nonan-7-yl]-N-methyl-3-nitrobenzamide

5-bromo-2-[(4S,5R)-2-(7-hydroxyisoquinoline-4-carbonyl)-4-phenyl-2,7-diazaspiro[4.4]nonan-7-yl]-N-methyl-3-nitrobenzamide (PubChem CID 164820596) has the molecular formula C31H28BrN5O5 and a molecular weight of 630.50 g/mol. Its IUPAC name is 5-bromo-2-[(4S,5R)-2-(7-hydroxyisoquinoline-4-carbonyl)-4-phenyl-2,7-diazaspiro[4.4]nonan-7-yl]-N-methyl-3-nitrobenzamide.

Molecular Properties

• Compound Name: 5-bromo-2-[(4S,5R)-2-(7-hydroxyisoquinoline-4-carbonyl)-4-phenyl-2,7-diazaspiro[4.4]nonan-7-yl]-N-methyl-3-nitrobenzamide
• PubChem CID: 164820596
• Molecular Formula: C31H28BrN5O5
• Molecular Weight: 630.50 g/mol
• Exact Mass: 629.13
• IUPAC Name: 5-bromo-2-[(4S,5R)-2-(7-hydroxyisoquinoline-4-carbonyl)-4-phenyl-2,7-diazaspiro[4.4]nonan-7-yl]-N-methyl-3-nitrobenzamide
• SMILES: CNC(=O)c1cc(Br)cc([N+](=O)[O-])c1N1CC[C@]2(CN(C(=O)c3cncc4cc(O)ccc34)C[C@H]2c2ccccc2)C1
• InChI: InChI=1S/C31H28BrN5O5/c1-33-29(39)24-12-21(32)13-27(37(41)42)28(24)35-10-9-31(17-35)18-36(16-26(31)19-5-3-2-4-6-19)30(40)25-15-34-14-20-11-22(38)7-8-23(20)25/h2-8,11-15,26,38H,9-10,16-18H2,1H3,(H,33,39)/t26-,31+/m0/s1
• InChIKey: CFAZYCDVXXGVDB-SUYBVONHSA-N
• XLogP: 5.11
• TPSA: 128.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.50
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
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 5-bromo-2-[(4S,5R)-2-(7-hydroxyisoquinoline-4-carbonyl)-4-phenyl-2,7-diazaspiro[4.4]nonan-7-yl]-N-methyl-3-nitrobenzamide?

The IUPAC name of 5-bromo-2-[(4S,5R)-2-(7-hydroxyisoquinoline-4-carbonyl)-4-phenyl-2,7-diazaspiro[4.4]nonan-7-yl]-N-methyl-3-nitrobenzamide (CID 164820596) is 5-bromo-2-[(4S,5R)-2-(7-hydroxyisoquinoline-4-carbonyl)-4-phenyl-2,7-diazaspiro[4.4]nonan-7-yl]-N-methyl-3-nitrobenzamide.

What is the SMILES notation for 5-bromo-2-[(4S,5R)-2-(7-hydroxyisoquinoline-4-carbonyl)-4-phenyl-2,7-diazaspiro[4.4]nonan-7-yl]-N-methyl-3-nitrobenzamide?

The canonical SMILES for 5-bromo-2-[(4S,5R)-2-(7-hydroxyisoquinoline-4-carbonyl)-4-phenyl-2,7-diazaspiro[4.4]nonan-7-yl]-N-methyl-3-nitrobenzamide is CNC(=O)c1cc(Br)cc([N+](=O)[O-])c1N1CC[C@]2(CN(C(=O)c3cncc4cc(O)ccc34)C[C@H]2c2ccccc2)C1.

What is the InChIKey of 5-bromo-2-[(4S,5R)-2-(7-hydroxyisoquinoline-4-carbonyl)-4-phenyl-2,7-diazaspiro[4.4]nonan-7-yl]-N-methyl-3-nitrobenzamide?

The InChIKey is CFAZYCDVXXGVDB-SUYBVONHSA-N. The full InChI is InChI=1S/C31H28BrN5O5/c1-33-29(39)24-12-21(32)13-27(37(41)42)28(24)35-10-9-31(17-35)18-36(16-26(31)19-5-3-2-4-6-19)30(40)25-15-34-14-20-11-22(38)7-8-23(20)25/h2-8,11-15,26,38H,9-10,16-18H2,1H3,(H,33,39)/t26-,31+/m0/s1.

What are the key properties of 5-bromo-2-[(4S,5R)-2-(7-hydroxyisoquinoline-4-carbonyl)-4-phenyl-2,7-diazaspiro[4.4]nonan-7-yl]-N-methyl-3-nitrobenzamide?

5-bromo-2-[(4S,5R)-2-(7-hydroxyisoquinoline-4-carbonyl)-4-phenyl-2,7-diazaspiro[4.4]nonan-7-yl]-N-methyl-3-nitrobenzamide has a molecular weight of 630.50 g/mol, XLogP of 5.11, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-[(4S,5R)-2-(7-hydroxyisoquinoline-4-carbonyl)-4-phenyl-2,7-diazaspiro[4.4]nonan-7-yl]-N-methyl-3-nitrobenzamide is sourced from PubChem (CID 164820596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).