[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl 3,5-dimethyloctyl carbonate

C35H49Cl2N3O5 — CID 130432224

IUPAC[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl 3,5-dimethyloctyl carbonate
SMILESCCCC(C)CC(C)CCOC(=O)OCN1C(=O)CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc21
InChIInChI=1S/C35H49Cl2N3O5/c1-4-8-26(2)23-27(3)15-22-44-35(42)45-25-40-32-24-29(13-11-28(32)12-14-33(40)41)43-21-6-5-16-38-17-19-39(20-18-38)31-10-7-9-30(36)34(31)37/h7,9-11,13,24,26-27H,4-6,8,12,14-23,25H2,1-3H3
InChIKeyHYXSEPUSTPZOPS-UHFFFAOYSA-N
MW662.70 g/mol
LogP8.22
Rot. Bonds16

About [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl 3,5-dimethyloctyl carbonate

[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl 3,5-dimethyloctyl carbonate (PubChem CID 130432224) has the molecular formula C35H49Cl2N3O5 and a molecular weight of 662.70 g/mol. Its IUPAC name is [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl 3,5-dimethyloctyl carbonate.

Molecular Properties

Compound Name[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl 3,5-dimethyloctyl carbonate
PubChem CID130432224
Molecular FormulaC35H49Cl2N3O5
Molecular Weight662.70 g/mol
Exact Mass661.30
IUPAC Name[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl 3,5-dimethyloctyl carbonate
SMILESCCCC(C)CC(C)CCOC(=O)OCN1C(=O)CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc21
InChIInChI=1S/C35H49Cl2N3O5/c1-4-8-26(2)23-27(3)15-22-44-35(42)45-25-40-32-24-29(13-11-28(32)12-14-33(40)41)43-21-6-5-16-38-17-19-39(20-18-38)31-10-7-9-30(36)34(31)37/h7,9-11,13,24,26-27H,4-6,8,12,14-23,25H2,1-3H3
InChIKeyHYXSEPUSTPZOPS-UHFFFAOYSA-N
XLogP8.22
TPSA71.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.70
LogP ≤ 58.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl 3,5-dimethyloctyl carbonate?
The IUPAC name of [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl 3,5-dimethyloctyl carbonate (CID 130432224) is [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl 3,5-dimethyloctyl carbonate.
What is the SMILES notation for [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl 3,5-dimethyloctyl carbonate?
The canonical SMILES for [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl 3,5-dimethyloctyl carbonate is CCCC(C)CC(C)CCOC(=O)OCN1C(=O)CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc21.
What is the InChIKey of [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl 3,5-dimethyloctyl carbonate?
The InChIKey is HYXSEPUSTPZOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49Cl2N3O5/c1-4-8-26(2)23-27(3)15-22-44-35(42)45-25-40-32-24-29(13-11-28(32)12-14-33(40)41)43-21-6-5-16-38-17-19-39(20-18-38)31-10-7-9-30(36)34(31)37/h7,9-11,13,24,26-27H,4-6,8,12,14-23,25H2,1-3H3.
What are the key properties of [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl 3,5-dimethyloctyl carbonate?
[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl 3,5-dimethyloctyl carbonate has a molecular weight of 662.70 g/mol, XLogP of 8.22, 16 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-oxo-3,4-dihydroquinolin-1-yl]methyl 3,5-dimethyloctyl carbonate is sourced from PubChem (CID 130432224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).