3,7,7-trimethyl-4-pyridin-4-yl-2,3,3a,4,6,8,9,9a-octahydro-1H-pyrazolo[3,4-b]quinolin-5-one

C18H24N4O — CID 52972614

IUPAC3,7,7-trimethyl-4-pyridin-4-yl-2,3,3a,4,6,8,9,9a-octahydro-1H-pyrazolo[3,4-b]quinolin-5-one
SMILESCC1NNC2NC3=C(C(=O)CC(C)(C)C3)C(c3ccncc3)C12
InChIInChI=1S/C18H24N4O/c1-10-14-15(11-4-6-19-7-5-11)16-12(20-17(14)22-21-10)8-18(2,3)9-13(16)23/h4-7,10,14-15,17,20-22H,8-9H2,1-3H3
InChIKeyPGFMJYZIMRHXNC-UHFFFAOYSA-N
MW312.42 g/mol
LogP1.85
Rot. Bonds1

About 3,7,7-trimethyl-4-pyridin-4-yl-2,3,3a,4,6,8,9,9a-octahydro-1H-pyrazolo[3,4-b]quinolin-5-one

3,7,7-trimethyl-4-pyridin-4-yl-2,3,3a,4,6,8,9,9a-octahydro-1H-pyrazolo[3,4-b]quinolin-5-one (PubChem CID 52972614) has the molecular formula C18H24N4O and a molecular weight of 312.42 g/mol. Its IUPAC name is 3,7,7-trimethyl-4-pyridin-4-yl-2,3,3a,4,6,8,9,9a-octahydro-1H-pyrazolo[3,4-b]quinolin-5-one.

Molecular Properties

Compound Name3,7,7-trimethyl-4-pyridin-4-yl-2,3,3a,4,6,8,9,9a-octahydro-1H-pyrazolo[3,4-b]quinolin-5-one
PubChem CID52972614
Molecular FormulaC18H24N4O
Molecular Weight312.42 g/mol
Exact Mass312.20
IUPAC Name3,7,7-trimethyl-4-pyridin-4-yl-2,3,3a,4,6,8,9,9a-octahydro-1H-pyrazolo[3,4-b]quinolin-5-one
SMILESCC1NNC2NC3=C(C(=O)CC(C)(C)C3)C(c3ccncc3)C12
InChIInChI=1S/C18H24N4O/c1-10-14-15(11-4-6-19-7-5-11)16-12(20-17(14)22-21-10)8-18(2,3)9-13(16)23/h4-7,10,14-15,17,20-22H,8-9H2,1-3H3
InChIKeyPGFMJYZIMRHXNC-UHFFFAOYSA-N
XLogP1.85
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3,7,7-trimethyl-4-pyridin-4-yl-2,3,3a,4,6,8,9,9a-octahydro-1H-pyrazolo[3,4-b]quinolin-5-one with MolForge

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Launch Full Analysis

Related Compounds

2-Amino-1-(dimethylamino)-7,7-dimethyl-5-oxo-4-(3-pyridinyl)-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
CID 2907787
3,7,7-trimethyl-4-(pyridin-2-yl)-2,4,6,7,8,9-hexahydro-5H-pyrazolo[3,4-b]quinolin-5-one (5)
CID 52972612
3,7,7-trimethyl-4-(pyridin-3-yl)-2,4,6,7,8,9-hexahydro-5H-pyrazolo[3,4-b]quinolin-5-one (6)
CID 121237844
7,7-dimethyl-4-pyridin-3-yl-3-(trifluoromethyl)-2,3,3a,4,6,8,9,9a-octahydro-1H-pyrazolo[3,4-b]quinolin-5-one
CID 137554317
5-methyl-3-phenyl-6-pyridin-4-yl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 155883959
5-methyl-3-phenyl-6-pyridin-3-yl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 155883961
1,2,4,6,7,8-Hexahydro-3,7,7-trimethyl-4-(3-pyridinyl)-5H-pyrazolo[3,4-b]quinolin-5-one
CID 3809721
US10975084, Example 11-88
CID 156907771
2-Amino-7,7-dimethyl-5-oxo-4-pyridin-4-yl-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 24850963
4-Ethyl-4-[3-(3-fluoro-4-pyridinyl)phenyl]-7,7-dimethyl-6,8,9,9a-tetrahydropyrazolo[3,4-b]quinolin-5-one
CID 177894115
(4R)-4-ethyl-4-(2-fluoro-5-pyridin-4-ylphenyl)-7,7-dimethyl-6,8,9,9a-tetrahydropyrazolo[3,4-b]quinolin-5-one
CID 177894233
(4S)-4-ethyl-4-[2-fluoro-5-(2-methyl-4-pyridinyl)phenyl]-7,7-dimethyl-6,8,9,9a-tetrahydropyrazolo[3,4-b]quinolin-5-one
CID 177894260

Frequently Asked Questions

What is the IUPAC name of 3,7,7-trimethyl-4-pyridin-4-yl-2,3,3a,4,6,8,9,9a-octahydro-1H-pyrazolo[3,4-b]quinolin-5-one?
The IUPAC name of 3,7,7-trimethyl-4-pyridin-4-yl-2,3,3a,4,6,8,9,9a-octahydro-1H-pyrazolo[3,4-b]quinolin-5-one (CID 52972614) is 3,7,7-trimethyl-4-pyridin-4-yl-2,3,3a,4,6,8,9,9a-octahydro-1H-pyrazolo[3,4-b]quinolin-5-one.
What is the SMILES notation for 3,7,7-trimethyl-4-pyridin-4-yl-2,3,3a,4,6,8,9,9a-octahydro-1H-pyrazolo[3,4-b]quinolin-5-one?
The canonical SMILES for 3,7,7-trimethyl-4-pyridin-4-yl-2,3,3a,4,6,8,9,9a-octahydro-1H-pyrazolo[3,4-b]quinolin-5-one is CC1NNC2NC3=C(C(=O)CC(C)(C)C3)C(c3ccncc3)C12.
What is the InChIKey of 3,7,7-trimethyl-4-pyridin-4-yl-2,3,3a,4,6,8,9,9a-octahydro-1H-pyrazolo[3,4-b]quinolin-5-one?
The InChIKey is PGFMJYZIMRHXNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O/c1-10-14-15(11-4-6-19-7-5-11)16-12(20-17(14)22-21-10)8-18(2,3)9-13(16)23/h4-7,10,14-15,17,20-22H,8-9H2,1-3H3.
What are the key properties of 3,7,7-trimethyl-4-pyridin-4-yl-2,3,3a,4,6,8,9,9a-octahydro-1H-pyrazolo[3,4-b]quinolin-5-one?
3,7,7-trimethyl-4-pyridin-4-yl-2,3,3a,4,6,8,9,9a-octahydro-1H-pyrazolo[3,4-b]quinolin-5-one has a molecular weight of 312.42 g/mol, XLogP of 1.85, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,7-trimethyl-4-pyridin-4-yl-2,3,3a,4,6,8,9,9a-octahydro-1H-pyrazolo[3,4-b]quinolin-5-one is sourced from PubChem (CID 52972614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).