(17S)-N-(2,5-dimethylphenyl)-15-methyl-17-(3-nitrophenyl)-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine

C33H27N7O2 — CID 51382256

About (17S)-N-(2,5-dimethylphenyl)-15-methyl-17-(3-nitrophenyl)-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine

(17S)-N-(2,5-dimethylphenyl)-15-methyl-17-(3-nitrophenyl)-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine (PubChem CID 51382256) has the molecular formula C33H27N7O2 and a molecular weight of 553.63 g/mol. Its IUPAC name is (17S)-N-(2,5-dimethylphenyl)-15-methyl-17-(3-nitrophenyl)-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine.

Molecular Properties

• Compound Name: (17S)-N-(2,5-dimethylphenyl)-15-methyl-17-(3-nitrophenyl)-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine
• PubChem CID: 51382256
• Molecular Formula: C33H27N7O2
• Molecular Weight: 553.63 g/mol
• Exact Mass: 553.22
• IUPAC Name: (17S)-N-(2,5-dimethylphenyl)-15-methyl-17-(3-nitrophenyl)-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine
• SMILES: Cc1ccc(C)c(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccc2)[C@@H]3c2cccc([N+](=O)[O-])c2)c1
• InChI: InChI=1S/C33H27N7O2/c1-20-16-17-21(2)27(18-20)35-31-33-36-32-29(22(3)37-39(32)24-11-5-4-6-12-24)30(23-10-9-13-25(19-23)40(41)42)38(33)28-15-8-7-14-26(28)34-31/h4-19,30H,1-3H3,(H,34,35)/t30-/m0/s1
• InChIKey: RWNNVOMXVMOEPZ-PMERELPUSA-N
• XLogP: 7.50
• TPSA: 100.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.63
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 (17S)-N-(2,5-dimethylphenyl)-15-methyl-17-(3-nitrophenyl)-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine?

The IUPAC name of (17S)-N-(2,5-dimethylphenyl)-15-methyl-17-(3-nitrophenyl)-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine (CID 51382256) is (17S)-N-(2,5-dimethylphenyl)-15-methyl-17-(3-nitrophenyl)-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine.

What is the SMILES notation for (17S)-N-(2,5-dimethylphenyl)-15-methyl-17-(3-nitrophenyl)-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine?

The canonical SMILES for (17S)-N-(2,5-dimethylphenyl)-15-methyl-17-(3-nitrophenyl)-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine is Cc1ccc(C)c(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccc2)[C@@H]3c2cccc([N+](=O)[O-])c2)c1.

What is the InChIKey of (17S)-N-(2,5-dimethylphenyl)-15-methyl-17-(3-nitrophenyl)-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine?

The InChIKey is RWNNVOMXVMOEPZ-PMERELPUSA-N. The full InChI is InChI=1S/C33H27N7O2/c1-20-16-17-21(2)27(18-20)35-31-33-36-32-29(22(3)37-39(32)24-11-5-4-6-12-24)30(23-10-9-13-25(19-23)40(41)42)38(33)28-15-8-7-14-26(28)34-31/h4-19,30H,1-3H3,(H,34,35)/t30-/m0/s1.

What are the key properties of (17S)-N-(2,5-dimethylphenyl)-15-methyl-17-(3-nitrophenyl)-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine?

(17S)-N-(2,5-dimethylphenyl)-15-methyl-17-(3-nitrophenyl)-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine has a molecular weight of 553.63 g/mol, XLogP of 7.50, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (17S)-N-(2,5-dimethylphenyl)-15-methyl-17-(3-nitrophenyl)-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine is sourced from PubChem (CID 51382256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).