1-[2-butyl-4-[1-(2-chloro-7-methyl-8,9-dihydro-5H-benzo[7]annulen-5-yl)piperidin-4-yl]piperazin-1-yl]-2-piperidin-4-ylethanone

C32H49ClN4O — CID 142920812

About 1-[2-butyl-4-[1-(2-chloro-7-methyl-8,9-dihydro-5H-benzo[7]annulen-5-yl)piperidin-4-yl]piperazin-1-yl]-2-piperidin-4-ylethanone

1-[2-butyl-4-[1-(2-chloro-7-methyl-8,9-dihydro-5H-benzo[7]annulen-5-yl)piperidin-4-yl]piperazin-1-yl]-2-piperidin-4-ylethanone (PubChem CID 142920812) has the molecular formula C32H49ClN4O and a molecular weight of 541.22 g/mol. Its IUPAC name is 1-[2-butyl-4-[1-(2-chloro-7-methyl-8,9-dihydro-5H-benzo[7]annulen-5-yl)piperidin-4-yl]piperazin-1-yl]-2-piperidin-4-ylethanone.

Molecular Properties

• Compound Name: 1-[2-butyl-4-[1-(2-chloro-7-methyl-8,9-dihydro-5H-benzo[7]annulen-5-yl)piperidin-4-yl]piperazin-1-yl]-2-piperidin-4-ylethanone
• PubChem CID: 142920812
• Molecular Formula: C32H49ClN4O
• Molecular Weight: 541.22 g/mol
• Exact Mass: 540.36
• IUPAC Name: 1-[2-butyl-4-[1-(2-chloro-7-methyl-8,9-dihydro-5H-benzo[7]annulen-5-yl)piperidin-4-yl]piperazin-1-yl]-2-piperidin-4-ylethanone
• SMILES: CCCCC1CN(C2CCN(C3C=C(C)CCc4cc(Cl)ccc43)CC2)CCN1C(=O)CC1CCNCC1
• InChI: InChI=1S/C32H49ClN4O/c1-3-4-5-29-23-36(18-19-37(29)32(38)21-25-10-14-34-15-11-25)28-12-16-35(17-13-28)31-20-24(2)6-7-26-22-27(33)8-9-30(26)31/h8-9,20,22,25,28-29,31,34H,3-7,10-19,21,23H2,1-2H3
• InChIKey: HHKZYOWZYVBCFM-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 38.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.22
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-butyl-4-[1-(2-chloro-7-methyl-8,9-dihydro-5H-benzo[7]annulen-5-yl)piperidin-4-yl]piperazin-1-yl]-2-piperidin-4-ylethanone?

The IUPAC name of 1-[2-butyl-4-[1-(2-chloro-7-methyl-8,9-dihydro-5H-benzo[7]annulen-5-yl)piperidin-4-yl]piperazin-1-yl]-2-piperidin-4-ylethanone (CID 142920812) is 1-[2-butyl-4-[1-(2-chloro-7-methyl-8,9-dihydro-5H-benzo[7]annulen-5-yl)piperidin-4-yl]piperazin-1-yl]-2-piperidin-4-ylethanone.

What is the SMILES notation for 1-[2-butyl-4-[1-(2-chloro-7-methyl-8,9-dihydro-5H-benzo[7]annulen-5-yl)piperidin-4-yl]piperazin-1-yl]-2-piperidin-4-ylethanone?

The canonical SMILES for 1-[2-butyl-4-[1-(2-chloro-7-methyl-8,9-dihydro-5H-benzo[7]annulen-5-yl)piperidin-4-yl]piperazin-1-yl]-2-piperidin-4-ylethanone is CCCCC1CN(C2CCN(C3C=C(C)CCc4cc(Cl)ccc43)CC2)CCN1C(=O)CC1CCNCC1.

What is the InChIKey of 1-[2-butyl-4-[1-(2-chloro-7-methyl-8,9-dihydro-5H-benzo[7]annulen-5-yl)piperidin-4-yl]piperazin-1-yl]-2-piperidin-4-ylethanone?

The InChIKey is HHKZYOWZYVBCFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H49ClN4O/c1-3-4-5-29-23-36(18-19-37(29)32(38)21-25-10-14-34-15-11-25)28-12-16-35(17-13-28)31-20-24(2)6-7-26-22-27(33)8-9-30(26)31/h8-9,20,22,25,28-29,31,34H,3-7,10-19,21,23H2,1-2H3.

What are the key properties of 1-[2-butyl-4-[1-(2-chloro-7-methyl-8,9-dihydro-5H-benzo[7]annulen-5-yl)piperidin-4-yl]piperazin-1-yl]-2-piperidin-4-ylethanone?

1-[2-butyl-4-[1-(2-chloro-7-methyl-8,9-dihydro-5H-benzo[7]annulen-5-yl)piperidin-4-yl]piperazin-1-yl]-2-piperidin-4-ylethanone has a molecular weight of 541.22 g/mol, XLogP of 5.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-butyl-4-[1-(2-chloro-7-methyl-8,9-dihydro-5H-benzo[7]annulen-5-yl)piperidin-4-yl]piperazin-1-yl]-2-piperidin-4-ylethanone is sourced from PubChem (CID 142920812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).