(3R)-4-cyclopentyl-1,3-dimethyl-6-[3-(8-methyl-3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-1-(4-methylphenyl)pyrazol-5-yl]-3H-quinoxalin-2-one

C33H40N6O2 — CID 146322267

IUPAC(3R)-4-cyclopentyl-1,3-dimethyl-6-[3-(8-methyl-3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-1-(4-methylphenyl)pyrazol-5-yl]-3H-quinoxalin-2-one
SMILESCc1ccc(-n2nc(C(=O)N3CC4CCC(C3)N4C)cc2-c2ccc3c(c2)N(C2CCCC2)[C@H](C)C(=O)N3C)cc1
InChIInChI=1S/C33H40N6O2/c1-21-9-12-25(13-10-21)39-30(18-28(34-39)33(41)37-19-26-14-15-27(20-37)35(26)3)23-11-16-29-31(17-23)38(24-7-5-6-8-24)22(2)32(40)36(29)4/h9-13,16-18,22,24,26-27H,5-8,14-15,19-20H2,1-4H3/t22-,26?,27?/m1/s1
InChIKeyDJBAYXFZTWUVCJ-CFSFKAJLSA-N
MW552.72 g/mol
LogP4.88
Rot. Bonds4

About (3R)-4-cyclopentyl-1,3-dimethyl-6-[3-(8-methyl-3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-1-(4-methylphenyl)pyrazol-5-yl]-3H-quinoxalin-2-one

(3R)-4-cyclopentyl-1,3-dimethyl-6-[3-(8-methyl-3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-1-(4-methylphenyl)pyrazol-5-yl]-3H-quinoxalin-2-one (PubChem CID 146322267) has the molecular formula C33H40N6O2 and a molecular weight of 552.72 g/mol. Its IUPAC name is (3R)-4-cyclopentyl-1,3-dimethyl-6-[3-(8-methyl-3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-1-(4-methylphenyl)pyrazol-5-yl]-3H-quinoxalin-2-one.

Molecular Properties

Compound Name(3R)-4-cyclopentyl-1,3-dimethyl-6-[3-(8-methyl-3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-1-(4-methylphenyl)pyrazol-5-yl]-3H-quinoxalin-2-one
PubChem CID146322267
Molecular FormulaC33H40N6O2
Molecular Weight552.72 g/mol
Exact Mass552.32
IUPAC Name(3R)-4-cyclopentyl-1,3-dimethyl-6-[3-(8-methyl-3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-1-(4-methylphenyl)pyrazol-5-yl]-3H-quinoxalin-2-one
SMILESCc1ccc(-n2nc(C(=O)N3CC4CCC(C3)N4C)cc2-c2ccc3c(c2)N(C2CCCC2)[C@H](C)C(=O)N3C)cc1
InChIInChI=1S/C33H40N6O2/c1-21-9-12-25(13-10-21)39-30(18-28(34-39)33(41)37-19-26-14-15-27(20-37)35(26)3)23-11-16-29-31(17-23)38(24-7-5-6-8-24)22(2)32(40)36(29)4/h9-13,16-18,22,24,26-27H,5-8,14-15,19-20H2,1-4H3/t22-,26?,27?/m1/s1
InChIKeyDJBAYXFZTWUVCJ-CFSFKAJLSA-N
XLogP4.88
TPSA64.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.72
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3R)-4-cyclopentyl-1,3-dimethyl-6-[3-(8-methyl-3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-1-(4-methylphenyl)pyrazol-5-yl]-3H-quinoxalin-2-one with MolForge

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Launch Full Analysis

Related Compounds

(3R)-6-[5-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-1,3-dimethyl-4-(oxetan-3-yl)-3H-quinoxalin-2-one
CID 146322259
4-[3-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-(4-methylphenyl)pyrazol-5-yl]benzonitrile
CID 138473561
[5-methyl-1-(4-methylphenyl)pyrazol-3-yl]-(3-methylpiperidin-1-yl)methanone
CID 110372815
6-bromo-4-cyclobutyl-1,3-dimethyl-3H-quinoxalin-2-one
CID 175371087
4-[3-[(3R)-3-(dimethylamino)piperidine-1-carbonyl]-1-(4-methylphenyl)pyrazol-5-yl]benzonitrile
CID 142544570
1-(4-methylphenyl)-5-phenylpyrazole-3-carboxylic acid
CID 750183
[1-(1,1-dioxothiolan-3-yl)-5-(4-methylphenyl)pyrazol-3-yl]-pyrrolidin-1-ylmethanone
CID 50753410
5-(4-cyclopropyl-1-methyl-2-oxo-3H-quinoxalin-6-yl)-1-(4-methylphenyl)-1,2,4-triazole-3-carboxylic acid
CID 146322279
[1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazol-3-yl]-piperidin-1-ylmethanone
CID 51662389
tert-butyl N-[(3S)-1-[5-(4-cyanophenyl)-1-(4-methylphenyl)pyrazole-3-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 142751380
(3S)-4-cyclopentyl-6-[5-[4-(dimethylamino)-2-methylbutanoyl]-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-1,3-dimethyl-3,4-dihydroquinolin-2-one
CID 146322285
[4-(4-chlorophenyl)piperazin-1-yl]-[1-(4-methylphenyl)-5-pyridin-3-ylpyrazol-3-yl]methanone
CID 53006257

Frequently Asked Questions

What is the IUPAC name of (3R)-4-cyclopentyl-1,3-dimethyl-6-[3-(8-methyl-3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-1-(4-methylphenyl)pyrazol-5-yl]-3H-quinoxalin-2-one?
The IUPAC name of (3R)-4-cyclopentyl-1,3-dimethyl-6-[3-(8-methyl-3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-1-(4-methylphenyl)pyrazol-5-yl]-3H-quinoxalin-2-one (CID 146322267) is (3R)-4-cyclopentyl-1,3-dimethyl-6-[3-(8-methyl-3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-1-(4-methylphenyl)pyrazol-5-yl]-3H-quinoxalin-2-one.
What is the SMILES notation for (3R)-4-cyclopentyl-1,3-dimethyl-6-[3-(8-methyl-3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-1-(4-methylphenyl)pyrazol-5-yl]-3H-quinoxalin-2-one?
The canonical SMILES for (3R)-4-cyclopentyl-1,3-dimethyl-6-[3-(8-methyl-3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-1-(4-methylphenyl)pyrazol-5-yl]-3H-quinoxalin-2-one is Cc1ccc(-n2nc(C(=O)N3CC4CCC(C3)N4C)cc2-c2ccc3c(c2)N(C2CCCC2)[C@H](C)C(=O)N3C)cc1.
What is the InChIKey of (3R)-4-cyclopentyl-1,3-dimethyl-6-[3-(8-methyl-3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-1-(4-methylphenyl)pyrazol-5-yl]-3H-quinoxalin-2-one?
The InChIKey is DJBAYXFZTWUVCJ-CFSFKAJLSA-N. The full InChI is InChI=1S/C33H40N6O2/c1-21-9-12-25(13-10-21)39-30(18-28(34-39)33(41)37-19-26-14-15-27(20-37)35(26)3)23-11-16-29-31(17-23)38(24-7-5-6-8-24)22(2)32(40)36(29)4/h9-13,16-18,22,24,26-27H,5-8,14-15,19-20H2,1-4H3/t22-,26?,27?/m1/s1.
What are the key properties of (3R)-4-cyclopentyl-1,3-dimethyl-6-[3-(8-methyl-3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-1-(4-methylphenyl)pyrazol-5-yl]-3H-quinoxalin-2-one?
(3R)-4-cyclopentyl-1,3-dimethyl-6-[3-(8-methyl-3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-1-(4-methylphenyl)pyrazol-5-yl]-3H-quinoxalin-2-one has a molecular weight of 552.72 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-cyclopentyl-1,3-dimethyl-6-[3-(8-methyl-3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-1-(4-methylphenyl)pyrazol-5-yl]-3H-quinoxalin-2-one is sourced from PubChem (CID 146322267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).