7-[4-[4-(5-chloro-6-methylcyclohepta-1,3,5-trien-1-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;ethene

C27H36ClN3O2 — CID 143209873

About 7-[4-[4-(5-chloro-6-methylcyclohepta-1,3,5-trien-1-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;ethene

7-[4-[4-(5-chloro-6-methylcyclohepta-1,3,5-trien-1-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;ethene (PubChem CID 143209873) has the molecular formula C27H36ClN3O2 and a molecular weight of 470.06 g/mol. Its IUPAC name is 7-[4-[4-(5-chloro-6-methylcyclohepta-1,3,5-trien-1-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;ethene.

Molecular Properties

• Compound Name: 7-[4-[4-(5-chloro-6-methylcyclohepta-1,3,5-trien-1-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;ethene
• PubChem CID: 143209873
• Molecular Formula: C27H36ClN3O2
• Molecular Weight: 470.06 g/mol
• Exact Mass: 469.25
• IUPAC Name: 7-[4-[4-(5-chloro-6-methylcyclohepta-1,3,5-trien-1-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;ethene
• SMILES: C=C.CC1=C(Cl)C=CC=C(N2CCN(CCCCOc3ccc4c(c3)NC(=O)CC4)CC2)C1
• InChI: InChI=1S/C25H32ClN3O2.C2H4/c1-19-17-21(5-4-6-23(19)26)29-14-12-28(13-15-29)11-2-3-16-31-22-9-7-20-8-10-25(30)27-24(20)18-22;1-2/h4-7,9,18H,2-3,8,10-17H2,1H3,(H,27,30);1-2H2
• InChIKey: BTUFWMPZLVVXNB-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 44.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.06
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[4-[4-(5-chloro-6-methylcyclohepta-1,3,5-trien-1-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;ethene?

The IUPAC name of 7-[4-[4-(5-chloro-6-methylcyclohepta-1,3,5-trien-1-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;ethene (CID 143209873) is 7-[4-[4-(5-chloro-6-methylcyclohepta-1,3,5-trien-1-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;ethene.

What is the SMILES notation for 7-[4-[4-(5-chloro-6-methylcyclohepta-1,3,5-trien-1-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;ethene?

The canonical SMILES for 7-[4-[4-(5-chloro-6-methylcyclohepta-1,3,5-trien-1-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;ethene is C=C.CC1=C(Cl)C=CC=C(N2CCN(CCCCOc3ccc4c(c3)NC(=O)CC4)CC2)C1.

What is the InChIKey of 7-[4-[4-(5-chloro-6-methylcyclohepta-1,3,5-trien-1-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;ethene?

The InChIKey is BTUFWMPZLVVXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN3O2.C2H4/c1-19-17-21(5-4-6-23(19)26)29-14-12-28(13-15-29)11-2-3-16-31-22-9-7-20-8-10-25(30)27-24(20)18-22;1-2/h4-7,9,18H,2-3,8,10-17H2,1H3,(H,27,30);1-2H2.

What are the key properties of 7-[4-[4-(5-chloro-6-methylcyclohepta-1,3,5-trien-1-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;ethene?

7-[4-[4-(5-chloro-6-methylcyclohepta-1,3,5-trien-1-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;ethene has a molecular weight of 470.06 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[4-(5-chloro-6-methylcyclohepta-1,3,5-trien-1-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;ethene is sourced from PubChem (CID 143209873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).