N-(3-methoxyphenyl)-15-methyl-17-(3-nitrophenyl)-13-pyridin-2-yl-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

C31H24N8O3 — CID 3949364

About N-(3-methoxyphenyl)-15-methyl-17-(3-nitrophenyl)-13-pyridin-2-yl-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

N-(3-methoxyphenyl)-15-methyl-17-(3-nitrophenyl)-13-pyridin-2-yl-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 3949364) has the molecular formula C31H24N8O3 and a molecular weight of 556.59 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-15-methyl-17-(3-nitrophenyl)-13-pyridin-2-yl-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: N-(3-methoxyphenyl)-15-methyl-17-(3-nitrophenyl)-13-pyridin-2-yl-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: 3949364
• Molecular Formula: C31H24N8O3
• Molecular Weight: 556.59 g/mol
• Exact Mass: 556.20
• IUPAC Name: N-(3-methoxyphenyl)-15-methyl-17-(3-nitrophenyl)-13-pyridin-2-yl-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: COc1cccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccn2)C3c2cccc([N+](=O)[O-])c2)c1
• InChI: InChI=1S/C31H24N8O3/c1-19-27-28(20-9-7-11-22(17-20)39(40)41)37-25-14-4-3-13-24(25)34-29(33-21-10-8-12-23(18-21)42-2)31(37)35-30(27)38(36-19)26-15-5-6-16-32-26/h3-18,28H,1-2H3,(H,33,34)
• InChIKey: AHHQFPRHVQDPTB-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 123.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.59
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 N-(3-methoxyphenyl)-15-methyl-17-(3-nitrophenyl)-13-pyridin-2-yl-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 N-(3-methoxyphenyl)-15-methyl-17-(3-nitrophenyl)-13-pyridin-2-yl-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 3949364) is N-(3-methoxyphenyl)-15-methyl-17-(3-nitrophenyl)-13-pyridin-2-yl-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 N-(3-methoxyphenyl)-15-methyl-17-(3-nitrophenyl)-13-pyridin-2-yl-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 N-(3-methoxyphenyl)-15-methyl-17-(3-nitrophenyl)-13-pyridin-2-yl-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 COc1cccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccn2)C3c2cccc([N+](=O)[O-])c2)c1.

What is the InChIKey of N-(3-methoxyphenyl)-15-methyl-17-(3-nitrophenyl)-13-pyridin-2-yl-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 AHHQFPRHVQDPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N8O3/c1-19-27-28(20-9-7-11-22(17-20)39(40)41)37-25-14-4-3-13-24(25)34-29(33-21-10-8-12-23(18-21)42-2)31(37)35-30(27)38(36-19)26-15-5-6-16-32-26/h3-18,28H,1-2H3,(H,33,34).

What are the key properties of N-(3-methoxyphenyl)-15-methyl-17-(3-nitrophenyl)-13-pyridin-2-yl-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?

N-(3-methoxyphenyl)-15-methyl-17-(3-nitrophenyl)-13-pyridin-2-yl-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 556.59 g/mol, XLogP of 6.29, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-methoxyphenyl)-15-methyl-17-(3-nitrophenyl)-13-pyridin-2-yl-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 3949364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).