3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[4-[5-amino-3-(3-methylphenyl)pyrazol-1-yl]phenyl]methanone

C26H30N4O — CID 44763728

IUPAC3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[4-[5-amino-3-(3-methylphenyl)pyrazol-1-yl]phenyl]methanone
SMILESCc1cccc(-c2cc(N)n(-c3ccc(C(=O)N4CCCC5CCCCC54)cc3)n2)c1
InChIInChI=1S/C26H30N4O/c1-18-6-4-8-21(16-18)23-17-25(27)30(28-23)22-13-11-20(12-14-22)26(31)29-15-5-9-19-7-2-3-10-24(19)29/h4,6,8,11-14,16-17,19,24H,2-3,5,7,9-10,15,27H2,1H3
InChIKeyLIEBICAOHZHYHD-UHFFFAOYSA-N
MW414.55 g/mol
LogP5.22
Rot. Bonds3

About 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[4-[5-amino-3-(3-methylphenyl)pyrazol-1-yl]phenyl]methanone

3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[4-[5-amino-3-(3-methylphenyl)pyrazol-1-yl]phenyl]methanone (PubChem CID 44763728) has the molecular formula C26H30N4O and a molecular weight of 414.55 g/mol. Its IUPAC name is 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[4-[5-amino-3-(3-methylphenyl)pyrazol-1-yl]phenyl]methanone.

Molecular Properties

Compound Name3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[4-[5-amino-3-(3-methylphenyl)pyrazol-1-yl]phenyl]methanone
PubChem CID44763728
Molecular FormulaC26H30N4O
Molecular Weight414.55 g/mol
Exact Mass414.24
IUPAC Name3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[4-[5-amino-3-(3-methylphenyl)pyrazol-1-yl]phenyl]methanone
SMILESCc1cccc(-c2cc(N)n(-c3ccc(C(=O)N4CCCC5CCCCC54)cc3)n2)c1
InChIInChI=1S/C26H30N4O/c1-18-6-4-8-21(16-18)23-17-25(27)30(28-23)22-13-11-20(12-14-22)26(31)29-15-5-9-19-7-2-3-10-24(19)29/h4,6,8,11-14,16-17,19,24H,2-3,5,7,9-10,15,27H2,1H3
InChIKeyLIEBICAOHZHYHD-UHFFFAOYSA-N
XLogP5.22
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.55
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[4-[5-amino-3-(3-methylphenyl)pyrazol-1-yl]phenyl]methanone with MolForge

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Launch Full Analysis

Related Compounds

4-[5-amino-3-(3-methylphenyl)pyrazol-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 44763707
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-aminophenyl)methanone
CID 90935623
1-[4-[(2S)-2-cyclopentylpyrrolidine-1-carbonyl]phenyl]ethanone
CID 95334900
(2-cyclopentylpyrrolidin-1-yl)-(4-hydroxy-3-methylphenyl)methanone
CID 103951831
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(3-amino-5-methylphenyl)methanone
CID 102725157
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[4-(aminomethyl)phenyl]methanone
CID 43627930
cis-ethyl (1R,2S)-2-[[4-[5-amino-3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoyl]amino]cyclohexane-1-carboxylate
CID 44763267
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(3-amino-2-methylphenyl)methanone
CID 102725146
(3-aminophenyl)-(2-cyclohexylpyrrolidin-1-yl)methanone;hydrochloride
CID 119721797
2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-[4-(4-hydroxypiperidin-1-yl)phenyl]methanone
CID 111540435
6-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-2-phenylpyridazin-3-one
CID 56811651
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[6-(4-methylphenyl)-2-pyridinyl]methanone
CID 58210713

Frequently Asked Questions

What is the IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[4-[5-amino-3-(3-methylphenyl)pyrazol-1-yl]phenyl]methanone?
The IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[4-[5-amino-3-(3-methylphenyl)pyrazol-1-yl]phenyl]methanone (CID 44763728) is 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[4-[5-amino-3-(3-methylphenyl)pyrazol-1-yl]phenyl]methanone.
What is the SMILES notation for 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[4-[5-amino-3-(3-methylphenyl)pyrazol-1-yl]phenyl]methanone?
The canonical SMILES for 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[4-[5-amino-3-(3-methylphenyl)pyrazol-1-yl]phenyl]methanone is Cc1cccc(-c2cc(N)n(-c3ccc(C(=O)N4CCCC5CCCCC54)cc3)n2)c1.
What is the InChIKey of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[4-[5-amino-3-(3-methylphenyl)pyrazol-1-yl]phenyl]methanone?
The InChIKey is LIEBICAOHZHYHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O/c1-18-6-4-8-21(16-18)23-17-25(27)30(28-23)22-13-11-20(12-14-22)26(31)29-15-5-9-19-7-2-3-10-24(19)29/h4,6,8,11-14,16-17,19,24H,2-3,5,7,9-10,15,27H2,1H3.
What are the key properties of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[4-[5-amino-3-(3-methylphenyl)pyrazol-1-yl]phenyl]methanone?
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[4-[5-amino-3-(3-methylphenyl)pyrazol-1-yl]phenyl]methanone has a molecular weight of 414.55 g/mol, XLogP of 5.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[4-[5-amino-3-(3-methylphenyl)pyrazol-1-yl]phenyl]methanone is sourced from PubChem (CID 44763728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).