7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-N-(2,4-dimethylpentan-2-yl)-N-methyl-2-oxo-3,4-dihydroquinoline-1-carboxamide

About 7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-N-(2,4-dimethylpentan-2-yl)-N-methyl-2-oxo-3,4-dihydroquinoline-1-carboxamide

7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-N-(2,4-dimethylpentan-2-yl)-N-methyl-2-oxo-3,4-dihydroquinoline-1-carboxamide (PubChem CID 130218518) has the molecular formula C32H44Cl2N4O3 and a molecular weight of 603.64 g/mol. Its IUPAC name is 7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-N-(2,4-dimethylpentan-2-yl)-N-methyl-2-oxo-3,4-dihydroquinoline-1-carboxamide.

Molecular Properties

Compound Name	7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-N-(2,4-dimethylpentan-2-yl)-N-methyl-2-oxo-3,4-dihydroquinoline-1-carboxamide
PubChem CID	130218518
Molecular Formula	C32H44Cl2N4O3
Molecular Weight	603.64 g/mol
Exact Mass	602.28
IUPAC Name	7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-N-(2,4-dimethylpentan-2-yl)-N-methyl-2-oxo-3,4-dihydroquinoline-1-carboxamide
SMILES	CC(C)CC(C)(C)N(C)C(=O)N1C(=O)CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc21
InChI	InChI=1S/C32H44Cl2N4O3/c1-23(2)22-32(3,4)35(5)31(40)38-28-21-25(13-11-24(28)12-14-29(38)39)41-20-7-6-15-36-16-18-37(19-17-36)27-10-8-9-26(33)30(27)34/h8-11,13,21,23H,6-7,12,14-20,22H2,1-5H3
InChIKey	XEJPEYHRNDVPSR-UHFFFAOYSA-N
XLogP	7.13
TPSA	56.33 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	10
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.64
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-N-(2,4-dimethylpentan-2-yl)-N-methyl-2-oxo-3,4-dihydroquinoline-1-carboxamide?

The IUPAC name of 7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-N-(2,4-dimethylpentan-2-yl)-N-methyl-2-oxo-3,4-dihydroquinoline-1-carboxamide (CID 130218518) is 7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-N-(2,4-dimethylpentan-2-yl)-N-methyl-2-oxo-3,4-dihydroquinoline-1-carboxamide.

What is the SMILES notation for 7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-N-(2,4-dimethylpentan-2-yl)-N-methyl-2-oxo-3,4-dihydroquinoline-1-carboxamide?

The canonical SMILES for 7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-N-(2,4-dimethylpentan-2-yl)-N-methyl-2-oxo-3,4-dihydroquinoline-1-carboxamide is CC(C)CC(C)(C)N(C)C(=O)N1C(=O)CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc21.

What is the InChIKey of 7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-N-(2,4-dimethylpentan-2-yl)-N-methyl-2-oxo-3,4-dihydroquinoline-1-carboxamide?

The InChIKey is XEJPEYHRNDVPSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44Cl2N4O3/c1-23(2)22-32(3,4)35(5)31(40)38-28-21-25(13-11-24(28)12-14-29(38)39)41-20-7-6-15-36-16-18-37(19-17-36)27-10-8-9-26(33)30(27)34/h8-11,13,21,23H,6-7,12,14-20,22H2,1-5H3.

What are the key properties of 7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-N-(2,4-dimethylpentan-2-yl)-N-methyl-2-oxo-3,4-dihydroquinoline-1-carboxamide?

7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-N-(2,4-dimethylpentan-2-yl)-N-methyl-2-oxo-3,4-dihydroquinoline-1-carboxamide has a molecular weight of 603.64 g/mol, XLogP of 7.13, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-N-(2,4-dimethylpentan-2-yl)-N-methyl-2-oxo-3,4-dihydroquinoline-1-carboxamide is sourced from PubChem (CID 130218518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).