2-(3,4-dimethylphenyl)-3-oxo-N-(2-phenylethyl)-3a,4,5,9b-tetrahydro-1H-pyrazolo[4,3-c]quinoline-8-carboxamide

C27H28N4O2 — CID 178187800

IUPAC2-(3,4-dimethylphenyl)-3-oxo-N-(2-phenylethyl)-3a,4,5,9b-tetrahydro-1H-pyrazolo[4,3-c]quinoline-8-carboxamide
SMILESCc1ccc(N2NC3c4cc(C(=O)NCCc5ccccc5)ccc4NCC3C2=O)cc1C
InChIInChI=1S/C27H28N4O2/c1-17-8-10-21(14-18(17)2)31-27(33)23-16-29-24-11-9-20(15-22(24)25(23)30-31)26(32)28-13-12-19-6-4-3-5-7-19/h3-11,14-15,23,25,29-30H,12-13,16H2,1-2H3,(H,28,32)
InChIKeyMZLDUYGHUGYNMR-UHFFFAOYSA-N
MW440.55 g/mol
LogP3.91
Rot. Bonds5

About 2-(3,4-dimethylphenyl)-3-oxo-N-(2-phenylethyl)-3a,4,5,9b-tetrahydro-1H-pyrazolo[4,3-c]quinoline-8-carboxamide

2-(3,4-dimethylphenyl)-3-oxo-N-(2-phenylethyl)-3a,4,5,9b-tetrahydro-1H-pyrazolo[4,3-c]quinoline-8-carboxamide (PubChem CID 178187800) has the molecular formula C27H28N4O2 and a molecular weight of 440.55 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)-3-oxo-N-(2-phenylethyl)-3a,4,5,9b-tetrahydro-1H-pyrazolo[4,3-c]quinoline-8-carboxamide.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)-3-oxo-N-(2-phenylethyl)-3a,4,5,9b-tetrahydro-1H-pyrazolo[4,3-c]quinoline-8-carboxamide
PubChem CID178187800
Molecular FormulaC27H28N4O2
Molecular Weight440.55 g/mol
Exact Mass440.22
IUPAC Name2-(3,4-dimethylphenyl)-3-oxo-N-(2-phenylethyl)-3a,4,5,9b-tetrahydro-1H-pyrazolo[4,3-c]quinoline-8-carboxamide
SMILESCc1ccc(N2NC3c4cc(C(=O)NCCc5ccccc5)ccc4NCC3C2=O)cc1C
InChIInChI=1S/C27H28N4O2/c1-17-8-10-21(14-18(17)2)31-27(33)23-16-29-24-11-9-20(15-22(24)25(23)30-31)26(32)28-13-12-19-6-4-3-5-7-19/h3-11,14-15,23,25,29-30H,12-13,16H2,1-2H3,(H,28,32)
InChIKeyMZLDUYGHUGYNMR-UHFFFAOYSA-N
XLogP3.91
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-methylphenyl)-3-oxo-N-(1-phenylethyl)-3a,4,5,9b-tetrahydro-1H-pyrazolo[4,3-c]quinoline-8-carboxamide
CID 178187815
(3aS,10bS)-2-methyl-6-oxo-N-(2-phenylethyl)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepine-8-carboxamide
CID 66821462
(1S,2R,10S,11S,12S)-10-phenyl-N-(2-phenylethyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 126143130
(5S)-5-methyl-N-(2-phenylethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxamide;hydrochloride
CID 69247574
N-[2-(4-fluorophenyl)ethyl]-3,4-dimethylbenzamide
CID 3946122
1-N,4-N-bis(2-phenylethyl)benzene-1,4-dicarboxamide
CID 984633
3,4-dimethyl-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]benzamide
CID 16889269
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-phenylethyl)benzamide
CID 98093023
4-iodo-N-(2-phenylethyl)benzamide
CID 1348743
4-[(4R)-4-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-N-(2-phenylethyl)benzamide
CID 95183120
3-[(4R)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]-N-(2-phenylethyl)benzamide
CID 42347308
N-(2-phenylethyl)-1H-indazole-5-carboxamide
CID 22933558

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenyl)-3-oxo-N-(2-phenylethyl)-3a,4,5,9b-tetrahydro-1H-pyrazolo[4,3-c]quinoline-8-carboxamide?
The IUPAC name of 2-(3,4-dimethylphenyl)-3-oxo-N-(2-phenylethyl)-3a,4,5,9b-tetrahydro-1H-pyrazolo[4,3-c]quinoline-8-carboxamide (CID 178187800) is 2-(3,4-dimethylphenyl)-3-oxo-N-(2-phenylethyl)-3a,4,5,9b-tetrahydro-1H-pyrazolo[4,3-c]quinoline-8-carboxamide.
What is the SMILES notation for 2-(3,4-dimethylphenyl)-3-oxo-N-(2-phenylethyl)-3a,4,5,9b-tetrahydro-1H-pyrazolo[4,3-c]quinoline-8-carboxamide?
The canonical SMILES for 2-(3,4-dimethylphenyl)-3-oxo-N-(2-phenylethyl)-3a,4,5,9b-tetrahydro-1H-pyrazolo[4,3-c]quinoline-8-carboxamide is Cc1ccc(N2NC3c4cc(C(=O)NCCc5ccccc5)ccc4NCC3C2=O)cc1C.
What is the InChIKey of 2-(3,4-dimethylphenyl)-3-oxo-N-(2-phenylethyl)-3a,4,5,9b-tetrahydro-1H-pyrazolo[4,3-c]quinoline-8-carboxamide?
The InChIKey is MZLDUYGHUGYNMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O2/c1-17-8-10-21(14-18(17)2)31-27(33)23-16-29-24-11-9-20(15-22(24)25(23)30-31)26(32)28-13-12-19-6-4-3-5-7-19/h3-11,14-15,23,25,29-30H,12-13,16H2,1-2H3,(H,28,32).
What are the key properties of 2-(3,4-dimethylphenyl)-3-oxo-N-(2-phenylethyl)-3a,4,5,9b-tetrahydro-1H-pyrazolo[4,3-c]quinoline-8-carboxamide?
2-(3,4-dimethylphenyl)-3-oxo-N-(2-phenylethyl)-3a,4,5,9b-tetrahydro-1H-pyrazolo[4,3-c]quinoline-8-carboxamide has a molecular weight of 440.55 g/mol, XLogP of 3.91, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenyl)-3-oxo-N-(2-phenylethyl)-3a,4,5,9b-tetrahydro-1H-pyrazolo[4,3-c]quinoline-8-carboxamide is sourced from PubChem (CID 178187800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).