[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl N-ethyl-N-(2,3,3-trimethylbutan-2-yl)carbamate

About [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl N-ethyl-N-(2,3,3-trimethylbutan-2-yl)carbamate

[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl N-ethyl-N-(2,3,3-trimethylbutan-2-yl)carbamate (PubChem CID 166691016) has the molecular formula C34H46Cl2N4O4 and a molecular weight of 645.67 g/mol. Its IUPAC name is [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl N-ethyl-N-(2,3,3-trimethylbutan-2-yl)carbamate.

Molecular Properties

Compound Name	[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl N-ethyl-N-(2,3,3-trimethylbutan-2-yl)carbamate
PubChem CID	166691016
Molecular Formula	C34H46Cl2N4O4
Molecular Weight	645.67 g/mol
Exact Mass	644.29
IUPAC Name	[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl N-ethyl-N-(2,3,3-trimethylbutan-2-yl)carbamate
SMILES	CCN(C(=O)OCn1c(=O)ccc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc21)C(C)(C)C(C)(C)C
InChI	InChI=1S/C34H46Cl2N4O4/c1-7-40(34(5,6)33(2,3)4)32(42)44-24-39-29-23-26(15-13-25(29)14-16-30(39)41)43-22-9-8-17-37-18-20-38(21-19-37)28-12-10-11-27(35)31(28)36/h10-16,23H,7-9,17-22,24H2,1-6H3
InChIKey	PNOLKPIHXIZNET-UHFFFAOYSA-N
XLogP	7.53
TPSA	67.25 Å²
H-Bond Donors
H-Bond Acceptors	7
Rotatable Bonds	11
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.67
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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]-2-oxoquinolin-1-yl]methyl N-ethyl-N-(2,3,3-trimethylbutan-2-yl)carbamate?

The IUPAC name of [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl N-ethyl-N-(2,3,3-trimethylbutan-2-yl)carbamate (CID 166691016) is [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl N-ethyl-N-(2,3,3-trimethylbutan-2-yl)carbamate.

What is the SMILES notation for [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl N-ethyl-N-(2,3,3-trimethylbutan-2-yl)carbamate?

The canonical SMILES for [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl N-ethyl-N-(2,3,3-trimethylbutan-2-yl)carbamate is CCN(C(=O)OCn1c(=O)ccc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc21)C(C)(C)C(C)(C)C.

What is the InChIKey of [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl N-ethyl-N-(2,3,3-trimethylbutan-2-yl)carbamate?

The InChIKey is PNOLKPIHXIZNET-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46Cl2N4O4/c1-7-40(34(5,6)33(2,3)4)32(42)44-24-39-29-23-26(15-13-25(29)14-16-30(39)41)43-22-9-8-17-37-18-20-38(21-19-37)28-12-10-11-27(35)31(28)36/h10-16,23H,7-9,17-22,24H2,1-6H3.

What are the key properties of [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl N-ethyl-N-(2,3,3-trimethylbutan-2-yl)carbamate?

[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl N-ethyl-N-(2,3,3-trimethylbutan-2-yl)carbamate has a molecular weight of 645.67 g/mol, XLogP of 7.53, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl N-ethyl-N-(2,3,3-trimethylbutan-2-yl)carbamate is sourced from PubChem (CID 166691016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).