(4R)-4-(1,3-benzodioxol-5-yl)-3-methyl-1-(4-methylphenyl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one

C25H23N3O3 — CID 135913352

IUPAC(4R)-4-(1,3-benzodioxol-5-yl)-3-methyl-1-(4-methylphenyl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one
SMILESCc1ccc(-n2nc(C)c3c2NC2=C(C(=O)CCC2)[C@@H]3c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C25H23N3O3/c1-14-6-9-17(10-7-14)28-25-22(15(2)27-28)23(24-18(26-25)4-3-5-19(24)29)16-8-11-20-21(12-16)31-13-30-20/h6-12,23,26H,3-5,13H2,1-2H3/t23-/m1/s1
InChIKeyINRYPVHGVIGHOF-HSZRJFAPSA-N
MW413.48 g/mol
LogP4.78
Rot. Bonds2

About (4R)-4-(1,3-benzodioxol-5-yl)-3-methyl-1-(4-methylphenyl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one

(4R)-4-(1,3-benzodioxol-5-yl)-3-methyl-1-(4-methylphenyl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one (PubChem CID 135913352) has the molecular formula C25H23N3O3 and a molecular weight of 413.48 g/mol. Its IUPAC name is (4R)-4-(1,3-benzodioxol-5-yl)-3-methyl-1-(4-methylphenyl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one.

Molecular Properties

Compound Name(4R)-4-(1,3-benzodioxol-5-yl)-3-methyl-1-(4-methylphenyl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one
PubChem CID135913352
Molecular FormulaC25H23N3O3
Molecular Weight413.48 g/mol
Exact Mass413.17
IUPAC Name(4R)-4-(1,3-benzodioxol-5-yl)-3-methyl-1-(4-methylphenyl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one
SMILESCc1ccc(-n2nc(C)c3c2NC2=C(C(=O)CCC2)[C@@H]3c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C25H23N3O3/c1-14-6-9-17(10-7-14)28-25-22(15(2)27-28)23(24-18(26-25)4-3-5-19(24)29)16-8-11-20-21(12-16)31-13-30-20/h6-12,23,26H,3-5,13H2,1-2H3/t23-/m1/s1
InChIKeyINRYPVHGVIGHOF-HSZRJFAPSA-N
XLogP4.78
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4S)-4-(3-bromo-4-fluorophenyl)-3-methyl-1-(4-methylphenyl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one
CID 135914091
3-methyl-4-[4-(3-methyl-5-oxo-1-phenyl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-4-yl)phenyl]-1-phenyl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one
CID 135765340
3-methyl-1-(4-methylphenyl)-4-(3-methylthiophen-2-yl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one
CID 135646100
(4S)-4-(3,4-dimethoxyphenyl)-3-methyl-1-phenyl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one
CID 135594490
(4S)-3-methyl-1-phenyl-4-pyridin-3-yl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one
CID 135906159
(4R)-4-(1,3-benzodioxol-5-yl)-2-phenyl-1,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
CID 1399325
(4R,6R)-4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-3,6-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135701919
(4S)-1-(4-fluorophenyl)-3-methyl-4-(4-phenylmethoxyphenyl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one
CID 135931326
(4S)-4-(1,3-benzodioxol-5-yl)-1-(3,5-dimethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136920126
4-[(4S)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-5-oxo-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-4-yl]benzonitrile
CID 135557500
(4S)-4-(4-hydroxy-3,5-dimethoxyphenyl)-3-methyl-1-(3-methylphenyl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one
CID 135910594
methyl (4R)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 721410

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(1,3-benzodioxol-5-yl)-3-methyl-1-(4-methylphenyl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one?
The IUPAC name of (4R)-4-(1,3-benzodioxol-5-yl)-3-methyl-1-(4-methylphenyl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one (CID 135913352) is (4R)-4-(1,3-benzodioxol-5-yl)-3-methyl-1-(4-methylphenyl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one.
What is the SMILES notation for (4R)-4-(1,3-benzodioxol-5-yl)-3-methyl-1-(4-methylphenyl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one?
The canonical SMILES for (4R)-4-(1,3-benzodioxol-5-yl)-3-methyl-1-(4-methylphenyl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one is Cc1ccc(-n2nc(C)c3c2NC2=C(C(=O)CCC2)[C@@H]3c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of (4R)-4-(1,3-benzodioxol-5-yl)-3-methyl-1-(4-methylphenyl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one?
The InChIKey is INRYPVHGVIGHOF-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H23N3O3/c1-14-6-9-17(10-7-14)28-25-22(15(2)27-28)23(24-18(26-25)4-3-5-19(24)29)16-8-11-20-21(12-16)31-13-30-20/h6-12,23,26H,3-5,13H2,1-2H3/t23-/m1/s1.
What are the key properties of (4R)-4-(1,3-benzodioxol-5-yl)-3-methyl-1-(4-methylphenyl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one?
(4R)-4-(1,3-benzodioxol-5-yl)-3-methyl-1-(4-methylphenyl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one has a molecular weight of 413.48 g/mol, XLogP of 4.78, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(1,3-benzodioxol-5-yl)-3-methyl-1-(4-methylphenyl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one is sourced from PubChem (CID 135913352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).