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

C26H31Cl2N3O5S — CID 167181397

IUPAC[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl methoxysulfanylformate
SMILESCOSC(=O)OCN1C(=O)CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc21
InChIInChI=1S/C26H31Cl2N3O5S/c1-34-37-26(33)36-18-31-23-17-20(9-7-19(23)8-10-24(31)32)35-16-3-2-11-29-12-14-30(15-13-29)22-6-4-5-21(27)25(22)28/h4-7,9,17H,2-3,8,10-16,18H2,1H3
InChIKeySCNQNLADKGOCGT-UHFFFAOYSA-N
MW568.52 g/mol
LogP5.64
Rot. Bonds10

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

[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl methoxysulfanylformate (PubChem CID 167181397) has the molecular formula C26H31Cl2N3O5S and a molecular weight of 568.52 g/mol. Its IUPAC name is [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl methoxysulfanylformate.

Molecular Properties

Compound Name[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl methoxysulfanylformate
PubChem CID167181397
Molecular FormulaC26H31Cl2N3O5S
Molecular Weight568.52 g/mol
Exact Mass567.14
IUPAC Name[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl methoxysulfanylformate
SMILESCOSC(=O)OCN1C(=O)CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc21
InChIInChI=1S/C26H31Cl2N3O5S/c1-34-37-26(33)36-18-31-23-17-20(9-7-19(23)8-10-24(31)32)35-16-3-2-11-29-12-14-30(15-13-29)22-6-4-5-21(27)25(22)28/h4-7,9,17H,2-3,8,10-16,18H2,1H3
InChIKeySCNQNLADKGOCGT-UHFFFAOYSA-N
XLogP5.64
TPSA71.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.52
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl 2-aminopropanoate
CID 58096612
[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl N-methyl-N-methylphosphanylcarbamate
CID 130432389
[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl 2-amino-4-methylpentanoate
CID 58096717
[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl 4,4-dimethylpentan-2-yl carbonate
CID 135224886
[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl 3,5-dimethyloctyl carbonate
CID 130432224
3-[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]propanal
CID 176723102
7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinoline-1-carboxamide
CID 66810500
[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl 3,3,5-trimethyloctyl carbonate
CID 138486437
[7-[4-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl N-methylcarbamate
CID 155107760
[7-[4-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl 2-methylbutanoate
CID 155107928
acetyloxymethyl 7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinoline-1-carboxylate
CID 56597051
[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl] 2-methylbutanoate
CID 164995367

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 methoxysulfanylformate?
The IUPAC name of [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl methoxysulfanylformate (CID 167181397) is [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl methoxysulfanylformate.
What is the SMILES notation for [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl methoxysulfanylformate?
The canonical SMILES for [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl methoxysulfanylformate is COSC(=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 methoxysulfanylformate?
The InChIKey is SCNQNLADKGOCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31Cl2N3O5S/c1-34-37-26(33)36-18-31-23-17-20(9-7-19(23)8-10-24(31)32)35-16-3-2-11-29-12-14-30(15-13-29)22-6-4-5-21(27)25(22)28/h4-7,9,17H,2-3,8,10-16,18H2,1H3.
What are the key properties of [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl methoxysulfanylformate?
[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl methoxysulfanylformate has a molecular weight of 568.52 g/mol, XLogP of 5.64, 10 rotatable bonds, 0 hydrogen bond donors, and 8 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 methoxysulfanylformate is sourced from PubChem (CID 167181397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).