2-[6-(4-cyclohexylsulfonylpiperazin-1-yl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide

C27H39Cl2N5O4S — CID 155818357

IUPAC2-[6-(4-cyclohexylsulfonylpiperazin-1-yl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide
SMILESO=C(CN1CNC2CCC(N3CCN(S(=O)(=O)C4CCCCC4)CC3)CC2C1=O)NCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C27H39Cl2N5O4S/c28-23-8-6-19(14-24(23)29)16-30-26(35)17-33-18-31-25-9-7-20(15-22(25)27(33)36)32-10-12-34(13-11-32)39(37,38)21-4-2-1-3-5-21/h6,8,14,20-22,25,31H,1-5,7,9-13,15-18H2,(H,30,35)
InChIKeyWORIPTVLKGOBQJ-UHFFFAOYSA-N
MW600.61 g/mol
LogP2.82
Rot. Bonds7

About 2-[6-(4-cyclohexylsulfonylpiperazin-1-yl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide

2-[6-(4-cyclohexylsulfonylpiperazin-1-yl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide (PubChem CID 155818357) has the molecular formula C27H39Cl2N5O4S and a molecular weight of 600.61 g/mol. Its IUPAC name is 2-[6-(4-cyclohexylsulfonylpiperazin-1-yl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[6-(4-cyclohexylsulfonylpiperazin-1-yl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide
PubChem CID155818357
Molecular FormulaC27H39Cl2N5O4S
Molecular Weight600.61 g/mol
Exact Mass599.21
IUPAC Name2-[6-(4-cyclohexylsulfonylpiperazin-1-yl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide
SMILESO=C(CN1CNC2CCC(N3CCN(S(=O)(=O)C4CCCCC4)CC3)CC2C1=O)NCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C27H39Cl2N5O4S/c28-23-8-6-19(14-24(23)29)16-30-26(35)17-33-18-31-25-9-7-20(15-22(25)27(33)36)32-10-12-34(13-11-32)39(37,38)21-4-2-1-3-5-21/h6,8,14,20-22,25,31H,1-5,7,9-13,15-18H2,(H,30,35)
InChIKeyWORIPTVLKGOBQJ-UHFFFAOYSA-N
XLogP2.82
TPSA102.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.61
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[6-(4-cyclohexylsulfonylpiperazin-1-yl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide with MolForge

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Related Compounds

2-[6-[4-(cyclobutanecarbonyl)piperazin-1-yl]-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide
CID 155818326
2-[6-(4-acetyl-1,4-diazepan-1-yl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide
CID 155818384
2-[6-(4-acetylpiperazin-1-yl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[(4-chlorophenyl)methyl]acetamide
CID 155818270
2-[6-(4-acetylpiperazin-1-yl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[(4-cyano-3-fluorophenyl)methyl]acetamide
CID 155818288
2-[6-(4-cyclopentylsulfonylpiperazin-1-yl)-4-oxoquinazolin-3-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide
CID 122603687
2-[6-(4-acetylpiperazin-1-yl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[(2-chloro-4-cyanophenyl)methyl]acetamide
CID 155818289
2-[6-(1-acetylpiperidin-4-yl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]acetamide
CID 155818427
2-[6-(4-acetylpiperazin-1-yl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[(4-chloro-3-cyanophenyl)methyl]-N-methylacetamide
CID 155818319
2-(4-cyclopropyl-5-oxotetrazol-1-yl)-N-[(3,4-dichlorophenyl)methyl]acetamide;ethane
CID 156797994
N-[(3,4-dichlorophenyl)methyl]-2-[3-[(4-methylphenyl)sulfonylamino]-2-oxo-1-pyridinyl]acetamide
CID 127029044
2-chloro-N-[(3,4-dichlorophenyl)methyl]acetamide
CID 3460813
N-[(3,4-dichlorophenyl)methyl]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]acetamide
CID 124852047

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-cyclohexylsulfonylpiperazin-1-yl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide?
The IUPAC name of 2-[6-(4-cyclohexylsulfonylpiperazin-1-yl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide (CID 155818357) is 2-[6-(4-cyclohexylsulfonylpiperazin-1-yl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[6-(4-cyclohexylsulfonylpiperazin-1-yl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide?
The canonical SMILES for 2-[6-(4-cyclohexylsulfonylpiperazin-1-yl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide is O=C(CN1CNC2CCC(N3CCN(S(=O)(=O)C4CCCCC4)CC3)CC2C1=O)NCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[6-(4-cyclohexylsulfonylpiperazin-1-yl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide?
The InChIKey is WORIPTVLKGOBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39Cl2N5O4S/c28-23-8-6-19(14-24(23)29)16-30-26(35)17-33-18-31-25-9-7-20(15-22(25)27(33)36)32-10-12-34(13-11-32)39(37,38)21-4-2-1-3-5-21/h6,8,14,20-22,25,31H,1-5,7,9-13,15-18H2,(H,30,35).
What are the key properties of 2-[6-(4-cyclohexylsulfonylpiperazin-1-yl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide?
2-[6-(4-cyclohexylsulfonylpiperazin-1-yl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide has a molecular weight of 600.61 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-cyclohexylsulfonylpiperazin-1-yl)-4-oxo-1,2,4a,5,6,7,8,8a-octahydroquinazolin-3-yl]-N-[(3,4-dichlorophenyl)methyl]acetamide is sourced from PubChem (CID 155818357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).