4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-one

C24H35N3O4S — CID 66794621

IUPAC4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-one
SMILESCOc1ccccc1N1CCN(C(=O)CCCS(=O)(=O)N2CCCC3CCCC=C32)CC1
InChIInChI=1S/C24H35N3O4S/c1-31-23-12-5-4-11-22(23)25-15-17-26(18-16-25)24(28)13-7-19-32(29,30)27-14-6-9-20-8-2-3-10-21(20)27/h4-5,10-12,20H,2-3,6-9,13-19H2,1H3
InChIKeyFJSHRWSKMZSIBN-UHFFFAOYSA-N
MW461.63 g/mol
LogP3.23
Rot. Bonds7

About 4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-one

4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-one (PubChem CID 66794621) has the molecular formula C24H35N3O4S and a molecular weight of 461.63 g/mol. Its IUPAC name is 4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-one
PubChem CID66794621
Molecular FormulaC24H35N3O4S
Molecular Weight461.63 g/mol
Exact Mass461.23
IUPAC Name4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-one
SMILESCOc1ccccc1N1CCN(C(=O)CCCS(=O)(=O)N2CCCC3CCCC=C32)CC1
InChIInChI=1S/C24H35N3O4S/c1-31-23-12-5-4-11-22(23)25-15-17-26(18-16-25)24(28)13-7-19-32(29,30)27-14-6-9-20-8-2-3-10-21(20)27/h4-5,10-12,20H,2-3,6-9,13-19H2,1H3
InChIKeyFJSHRWSKMZSIBN-UHFFFAOYSA-N
XLogP3.23
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.63
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-one with MolForge

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Related Compounds

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CID 156635306
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1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one
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1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropane-1,3-dione
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2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione
CID 3367410
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N-[3-[4-(2-methylphenyl)piperazin-1-yl]-3-oxopropyl]-3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carboxamide
CID 123492861
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CID 34318339
3-(3,5-dimethoxyphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 8867327
N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-N-propan-2-ylmethanesulfonamide
CID 113136108
N-[2-(dimethylamino)ethyl]-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]methanesulfonamide
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Frequently Asked Questions

What is the IUPAC name of 4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-one?
The IUPAC name of 4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-one (CID 66794621) is 4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-one is COc1ccccc1N1CCN(C(=O)CCCS(=O)(=O)N2CCCC3CCCC=C32)CC1.
What is the InChIKey of 4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-one?
The InChIKey is FJSHRWSKMZSIBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O4S/c1-31-23-12-5-4-11-22(23)25-15-17-26(18-16-25)24(28)13-7-19-32(29,30)27-14-6-9-20-8-2-3-10-21(20)27/h4-5,10-12,20H,2-3,6-9,13-19H2,1H3.
What are the key properties of 4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-one?
4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-one has a molecular weight of 461.63 g/mol, XLogP of 3.23, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-ylsulfonyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 66794621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).