3-[4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]butyl]cyclohexan-1-one

C30H35NO — CID 57301912

About 3-[4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]butyl]cyclohexan-1-one

3-[4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]butyl]cyclohexan-1-one (PubChem CID 57301912) has the molecular formula C30H35NO and a molecular weight of 425.62 g/mol. Its IUPAC name is 3-[4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]butyl]cyclohexan-1-one.

Molecular Properties

• Compound Name: 3-[4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]butyl]cyclohexan-1-one
• PubChem CID: 57301912
• Molecular Formula: C30H35NO
• Molecular Weight: 425.62 g/mol
• Exact Mass: 425.27
• IUPAC Name: 3-[4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]butyl]cyclohexan-1-one
• SMILES: O=C1CCCC(CCCCN2CCC(=C3c4ccccc4C=Cc4ccccc43)CC2)C1
• InChI: InChI=1S/C30H35NO/c32-27-12-7-9-23(22-27)8-5-6-19-31-20-17-26(18-21-31)30-28-13-3-1-10-24(28)15-16-25-11-2-4-14-29(25)30/h1-4,10-11,13-16,23H,5-9,12,17-22H2
• InChIKey: JLLUDXFBRFUIQY-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 20.31 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.62
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]butyl]cyclohexan-1-one?

The IUPAC name of 3-[4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]butyl]cyclohexan-1-one (CID 57301912) is 3-[4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]butyl]cyclohexan-1-one.

What is the SMILES notation for 3-[4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]butyl]cyclohexan-1-one?

The canonical SMILES for 3-[4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]butyl]cyclohexan-1-one is O=C1CCCC(CCCCN2CCC(=C3c4ccccc4C=Cc4ccccc43)CC2)C1.

What is the InChIKey of 3-[4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]butyl]cyclohexan-1-one?

The InChIKey is JLLUDXFBRFUIQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35NO/c32-27-12-7-9-23(22-27)8-5-6-19-31-20-17-26(18-21-31)30-28-13-3-1-10-24(28)15-16-25-11-2-4-14-29(25)30/h1-4,10-11,13-16,23H,5-9,12,17-22H2.

What are the key properties of 3-[4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]butyl]cyclohexan-1-one?

3-[4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]butyl]cyclohexan-1-one has a molecular weight of 425.62 g/mol, XLogP of 7.00, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]butyl]cyclohexan-1-one is sourced from PubChem (CID 57301912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).