1-[4-(cyclobutanecarbonyl)-2-methyl-6-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2,3-dihydroquinoxalin-1-yl]ethanone

C26H31N3O4S — CID 123310825

IUPAC1-[4-(cyclobutanecarbonyl)-2-methyl-6-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2,3-dihydroquinoxalin-1-yl]ethanone
SMILESCC(=O)N1c2ccc(-c3ccc4c(c3)CCCN4S(C)(=O)=O)cc2N(C(=O)C2CCC2)CC1C
InChIInChI=1S/C26H31N3O4S/c1-17-16-27(26(31)19-6-4-7-19)25-15-21(10-12-24(25)29(17)18(2)30)20-9-11-23-22(14-20)8-5-13-28(23)34(3,32)33/h9-12,14-15,17,19H,4-8,13,16H2,1-3H3
InChIKeySDLRQEKVKWZZOS-UHFFFAOYSA-N
MW481.62 g/mol
LogP3.95
Rot. Bonds3

About 1-[4-(cyclobutanecarbonyl)-2-methyl-6-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2,3-dihydroquinoxalin-1-yl]ethanone

1-[4-(cyclobutanecarbonyl)-2-methyl-6-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2,3-dihydroquinoxalin-1-yl]ethanone (PubChem CID 123310825) has the molecular formula C26H31N3O4S and a molecular weight of 481.62 g/mol. Its IUPAC name is 1-[4-(cyclobutanecarbonyl)-2-methyl-6-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2,3-dihydroquinoxalin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(cyclobutanecarbonyl)-2-methyl-6-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2,3-dihydroquinoxalin-1-yl]ethanone
PubChem CID123310825
Molecular FormulaC26H31N3O4S
Molecular Weight481.62 g/mol
Exact Mass481.20
IUPAC Name1-[4-(cyclobutanecarbonyl)-2-methyl-6-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2,3-dihydroquinoxalin-1-yl]ethanone
SMILESCC(=O)N1c2ccc(-c3ccc4c(c3)CCCN4S(C)(=O)=O)cc2N(C(=O)C2CCC2)CC1C
InChIInChI=1S/C26H31N3O4S/c1-17-16-27(26(31)19-6-4-7-19)25-15-21(10-12-24(25)29(17)18(2)30)20-9-11-23-22(14-20)8-5-13-28(23)34(3,32)33/h9-12,14-15,17,19H,4-8,13,16H2,1-3H3
InChIKeySDLRQEKVKWZZOS-UHFFFAOYSA-N
XLogP3.95
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.62
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclobutanecarbonyl)-2-methyl-6-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2,3-dihydroquinoxalin-1-yl]ethanone?
The IUPAC name of 1-[4-(cyclobutanecarbonyl)-2-methyl-6-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2,3-dihydroquinoxalin-1-yl]ethanone (CID 123310825) is 1-[4-(cyclobutanecarbonyl)-2-methyl-6-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2,3-dihydroquinoxalin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(cyclobutanecarbonyl)-2-methyl-6-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2,3-dihydroquinoxalin-1-yl]ethanone?
The canonical SMILES for 1-[4-(cyclobutanecarbonyl)-2-methyl-6-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2,3-dihydroquinoxalin-1-yl]ethanone is CC(=O)N1c2ccc(-c3ccc4c(c3)CCCN4S(C)(=O)=O)cc2N(C(=O)C2CCC2)CC1C.
What is the InChIKey of 1-[4-(cyclobutanecarbonyl)-2-methyl-6-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2,3-dihydroquinoxalin-1-yl]ethanone?
The InChIKey is SDLRQEKVKWZZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4S/c1-17-16-27(26(31)19-6-4-7-19)25-15-21(10-12-24(25)29(17)18(2)30)20-9-11-23-22(14-20)8-5-13-28(23)34(3,32)33/h9-12,14-15,17,19H,4-8,13,16H2,1-3H3.
What are the key properties of 1-[4-(cyclobutanecarbonyl)-2-methyl-6-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2,3-dihydroquinoxalin-1-yl]ethanone?
1-[4-(cyclobutanecarbonyl)-2-methyl-6-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2,3-dihydroquinoxalin-1-yl]ethanone has a molecular weight of 481.62 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyclobutanecarbonyl)-2-methyl-6-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2,3-dihydroquinoxalin-1-yl]ethanone is sourced from PubChem (CID 123310825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).