10-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one

C32H23NO — CID 118376481

About 10-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one

10-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one (PubChem CID 118376481) has the molecular formula C32H23NO and a molecular weight of 437.54 g/mol. Its IUPAC name is 10-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one.

Molecular Properties

• Compound Name: 10-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one
• PubChem CID: 118376481
• Molecular Formula: C32H23NO
• Molecular Weight: 437.54 g/mol
• Exact Mass: 437.18
• IUPAC Name: 10-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one
• SMILES: C=C(/C=C\C=C/C)c1cc2c3ccccc3c(=O)n3c4ccc(-c5ccccc5)cc4c(c1)c23
• InChI: InChI=1S/C32H23NO/c1-3-4-6-11-21(2)24-19-28-25-14-9-10-15-26(25)32(34)33-30-17-16-23(22-12-7-5-8-13-22)18-27(30)29(20-24)31(28)33/h3-20H,2H2,1H3/b4-3-,11-6-
• InChIKey: LGBDDMSRVGSUND-ZRTVSTLASA-N
• XLogP: 8.01
• TPSA: 21.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.54
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one?

The IUPAC name of 10-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one (CID 118376481) is 10-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one.

What is the SMILES notation for 10-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one?

The canonical SMILES for 10-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one is C=C(/C=C\C=C/C)c1cc2c3ccccc3c(=O)n3c4ccc(-c5ccccc5)cc4c(c1)c23.

What is the InChIKey of 10-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one?

The InChIKey is LGBDDMSRVGSUND-ZRTVSTLASA-N. The full InChI is InChI=1S/C32H23NO/c1-3-4-6-11-21(2)24-19-28-25-14-9-10-15-26(25)32(34)33-30-17-16-23(22-12-7-5-8-13-22)18-27(30)29(20-24)31(28)33/h3-20H,2H2,1H3/b4-3-,11-6-.

What are the key properties of 10-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one?

10-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one has a molecular weight of 437.54 g/mol, XLogP of 8.01, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-5-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one is sourced from PubChem (CID 118376481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).