(4aR,8aR)-1-[2-(1-ethylpyrazol-4-yl)quinoline-4-carbonyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one

C24H26N4O2 — CID 51392196

IUPAC(4aR,8aR)-1-[2-(1-ethylpyrazol-4-yl)quinoline-4-carbonyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one
SMILESCCn1cc(-c2cc(C(=O)N3CCC(=O)[C@@H]4CCCC[C@H]43)c3ccccc3n2)cn1
InChIInChI=1S/C24H26N4O2/c1-2-27-15-16(14-25-27)21-13-19(17-7-3-5-9-20(17)26-21)24(30)28-12-11-23(29)18-8-4-6-10-22(18)28/h3,5,7,9,13-15,18,22H,2,4,6,8,10-12H2,1H3/t18-,22-/m1/s1
InChIKeyUYOFYXZOTIUBPN-XMSQKQJNSA-N
MW402.50 g/mol
LogP4.09
Rot. Bonds3

About (4aR,8aR)-1-[2-(1-ethylpyrazol-4-yl)quinoline-4-carbonyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one

(4aR,8aR)-1-[2-(1-ethylpyrazol-4-yl)quinoline-4-carbonyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one (PubChem CID 51392196) has the molecular formula C24H26N4O2 and a molecular weight of 402.50 g/mol. Its IUPAC name is (4aR,8aR)-1-[2-(1-ethylpyrazol-4-yl)quinoline-4-carbonyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one.

Molecular Properties

Compound Name(4aR,8aR)-1-[2-(1-ethylpyrazol-4-yl)quinoline-4-carbonyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one
PubChem CID51392196
Molecular FormulaC24H26N4O2
Molecular Weight402.50 g/mol
Exact Mass402.21
IUPAC Name(4aR,8aR)-1-[2-(1-ethylpyrazol-4-yl)quinoline-4-carbonyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one
SMILESCCn1cc(-c2cc(C(=O)N3CCC(=O)[C@@H]4CCCC[C@H]43)c3ccccc3n2)cn1
InChIInChI=1S/C24H26N4O2/c1-2-27-15-16(14-25-27)21-13-19(17-7-3-5-9-20(17)26-21)24(30)28-12-11-23(29)18-8-4-6-10-22(18)28/h3,5,7,9,13-15,18,22H,2,4,6,8,10-12H2,1H3/t18-,22-/m1/s1
InChIKeyUYOFYXZOTIUBPN-XMSQKQJNSA-N
XLogP4.09
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4aR,8aR)-1-[2-(1-ethylpyrazol-4-yl)quinoline-4-carbonyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

[2-(1-ethylpyrazol-4-yl)quinolin-4-yl]-[(2R)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methanone
CID 95047048
1,3-dihydroisoindol-2-yl-[2-(1-ethylpyrazol-4-yl)quinolin-4-yl]methanone
CID 46990998
2-(1-ethylpyrazol-4-yl)quinoline-4-carbohydrazide
CID 7017788
N-ethyl-2-(1-ethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19518786
2-(1-ethylpyrazol-4-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)quinoline-4-carboxamide
CID 19583652
[2-(1-ethylpyrazol-4-yl)quinolin-4-yl]-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
CID 17022802
2-(1-ethylpyrazol-4-yl)-N-(2-hydroxyphenyl)quinoline-4-carboxamide
CID 19518526
2-(1-ethylpyrazol-4-yl)-N-[4-(piperidin-1-ylmethyl)phenyl]quinoline-4-carboxamide
CID 19518645
pyrrolidin-1-yl-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]quinolin-4-yl]methanone
CID 31015660
(2-methylpyrrolidin-1-yl)-[2-(1-propan-2-ylpyrazol-4-yl)quinolin-4-yl]methanone
CID 46988948
2-(1-ethylpyrazol-4-yl)-N-(1-phenylpropyl)quinoline-4-carboxamide
CID 19518623
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(1-ethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19518613

Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-1-[2-(1-ethylpyrazol-4-yl)quinoline-4-carbonyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one?
The IUPAC name of (4aR,8aR)-1-[2-(1-ethylpyrazol-4-yl)quinoline-4-carbonyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one (CID 51392196) is (4aR,8aR)-1-[2-(1-ethylpyrazol-4-yl)quinoline-4-carbonyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one.
What is the SMILES notation for (4aR,8aR)-1-[2-(1-ethylpyrazol-4-yl)quinoline-4-carbonyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one?
The canonical SMILES for (4aR,8aR)-1-[2-(1-ethylpyrazol-4-yl)quinoline-4-carbonyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one is CCn1cc(-c2cc(C(=O)N3CCC(=O)[C@@H]4CCCC[C@H]43)c3ccccc3n2)cn1.
What is the InChIKey of (4aR,8aR)-1-[2-(1-ethylpyrazol-4-yl)quinoline-4-carbonyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one?
The InChIKey is UYOFYXZOTIUBPN-XMSQKQJNSA-N. The full InChI is InChI=1S/C24H26N4O2/c1-2-27-15-16(14-25-27)21-13-19(17-7-3-5-9-20(17)26-21)24(30)28-12-11-23(29)18-8-4-6-10-22(18)28/h3,5,7,9,13-15,18,22H,2,4,6,8,10-12H2,1H3/t18-,22-/m1/s1.
What are the key properties of (4aR,8aR)-1-[2-(1-ethylpyrazol-4-yl)quinoline-4-carbonyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one?
(4aR,8aR)-1-[2-(1-ethylpyrazol-4-yl)quinoline-4-carbonyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one has a molecular weight of 402.50 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-1-[2-(1-ethylpyrazol-4-yl)quinoline-4-carbonyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one is sourced from PubChem (CID 51392196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).