1-[4-[13-chloro-9-(3-methylpent-4-enyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]ethanone

C27H31ClN2O — CID 142119411

About 1-[4-[13-chloro-9-(3-methylpent-4-enyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]ethanone

1-[4-[13-chloro-9-(3-methylpent-4-enyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]ethanone (PubChem CID 142119411) has the molecular formula C27H31ClN2O and a molecular weight of 435.01 g/mol. Its IUPAC name is 1-[4-[13-chloro-9-(3-methylpent-4-enyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[13-chloro-9-(3-methylpent-4-enyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]ethanone
• PubChem CID: 142119411
• Molecular Formula: C27H31ClN2O
• Molecular Weight: 435.01 g/mol
• Exact Mass: 434.21
• IUPAC Name: 1-[4-[13-chloro-9-(3-methylpent-4-enyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]ethanone
• SMILES: C=CC(C)CCC1=Cc2cc(Cl)ccc2C(C2CCN(C(C)=O)CC2)c2ncccc21
• InChI: InChI=1S/C27H31ClN2O/c1-4-18(2)7-8-21-16-22-17-23(28)9-10-24(22)26(27-25(21)6-5-13-29-27)20-11-14-30(15-12-20)19(3)31/h4-6,9-10,13,16-18,20,26H,1,7-8,11-12,14-15H2,2-3H3
• InChIKey: LBYKWKACSSNXDQ-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 33.20 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.01
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[13-chloro-9-(3-methylpent-4-enyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]ethanone?

The IUPAC name of 1-[4-[13-chloro-9-(3-methylpent-4-enyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]ethanone (CID 142119411) is 1-[4-[13-chloro-9-(3-methylpent-4-enyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[13-chloro-9-(3-methylpent-4-enyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]ethanone?

The canonical SMILES for 1-[4-[13-chloro-9-(3-methylpent-4-enyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]ethanone is C=CC(C)CCC1=Cc2cc(Cl)ccc2C(C2CCN(C(C)=O)CC2)c2ncccc21.

What is the InChIKey of 1-[4-[13-chloro-9-(3-methylpent-4-enyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]ethanone?

The InChIKey is LBYKWKACSSNXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN2O/c1-4-18(2)7-8-21-16-22-17-23(28)9-10-24(22)26(27-25(21)6-5-13-29-27)20-11-14-30(15-12-20)19(3)31/h4-6,9-10,13,16-18,20,26H,1,7-8,11-12,14-15H2,2-3H3.

What are the key properties of 1-[4-[13-chloro-9-(3-methylpent-4-enyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]ethanone?

1-[4-[13-chloro-9-(3-methylpent-4-enyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]ethanone has a molecular weight of 435.01 g/mol, XLogP of 6.58, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[13-chloro-9-(3-methylpent-4-enyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 142119411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).