5-[4-[4-(3-aminopropyl)-4-propylazepan-1-yl]phenyl]-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-2-ol

C35H44N2O — CID 164923029

About 5-[4-[4-(3-aminopropyl)-4-propylazepan-1-yl]phenyl]-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-2-ol

5-[4-[4-(3-aminopropyl)-4-propylazepan-1-yl]phenyl]-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-2-ol (PubChem CID 164923029) has the molecular formula C35H44N2O and a molecular weight of 508.75 g/mol. Its IUPAC name is 5-[4-[4-(3-aminopropyl)-4-propylazepan-1-yl]phenyl]-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-2-ol.

Molecular Properties

• Compound Name: 5-[4-[4-(3-aminopropyl)-4-propylazepan-1-yl]phenyl]-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-2-ol
• PubChem CID: 164923029
• Molecular Formula: C35H44N2O
• Molecular Weight: 508.75 g/mol
• Exact Mass: 508.35
• IUPAC Name: 5-[4-[4-(3-aminopropyl)-4-propylazepan-1-yl]phenyl]-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-2-ol
• SMILES: CCCC1(CCCN)CCCN(c2ccc(C3=C(c4ccccc4)CCCc4cc(O)ccc43)cc2)CC1
• InChI: InChI=1S/C35H44N2O/c1-2-19-35(20-7-23-36)21-8-24-37(25-22-35)30-15-13-28(14-16-30)34-32(27-9-4-3-5-10-27)12-6-11-29-26-31(38)17-18-33(29)34/h3-5,9-10,13-18,26,38H,2,6-8,11-12,19-25,36H2,1H3
• InChIKey: JNALUUHIBRRJFG-UHFFFAOYSA-N
• XLogP: 8.20
• TPSA: 49.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.75
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(3-aminopropyl)-4-propylazepan-1-yl]phenyl]-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-2-ol?

The IUPAC name of 5-[4-[4-(3-aminopropyl)-4-propylazepan-1-yl]phenyl]-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-2-ol (CID 164923029) is 5-[4-[4-(3-aminopropyl)-4-propylazepan-1-yl]phenyl]-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-2-ol.

What is the SMILES notation for 5-[4-[4-(3-aminopropyl)-4-propylazepan-1-yl]phenyl]-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-2-ol?

The canonical SMILES for 5-[4-[4-(3-aminopropyl)-4-propylazepan-1-yl]phenyl]-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-2-ol is CCCC1(CCCN)CCCN(c2ccc(C3=C(c4ccccc4)CCCc4cc(O)ccc43)cc2)CC1.

What is the InChIKey of 5-[4-[4-(3-aminopropyl)-4-propylazepan-1-yl]phenyl]-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-2-ol?

The InChIKey is JNALUUHIBRRJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N2O/c1-2-19-35(20-7-23-36)21-8-24-37(25-22-35)30-15-13-28(14-16-30)34-32(27-9-4-3-5-10-27)12-6-11-29-26-31(38)17-18-33(29)34/h3-5,9-10,13-18,26,38H,2,6-8,11-12,19-25,36H2,1H3.

What are the key properties of 5-[4-[4-(3-aminopropyl)-4-propylazepan-1-yl]phenyl]-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-2-ol?

5-[4-[4-(3-aminopropyl)-4-propylazepan-1-yl]phenyl]-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-2-ol has a molecular weight of 508.75 g/mol, XLogP of 8.20, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-(3-aminopropyl)-4-propylazepan-1-yl]phenyl]-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-2-ol is sourced from PubChem (CID 164923029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).