4-(4-hydroxy-3,5-dimethoxyphenyl)-3,7,7-trimethyl-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one

C27H29N3O4 — CID 135573094

IUPAC4-(4-hydroxy-3,5-dimethoxyphenyl)-3,7,7-trimethyl-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one
SMILESCOc1cc(C2C3=C(CC(C)(C)CC3=O)Nc3c2c(C)nn3-c2ccccc2)cc(OC)c1O
InChIInChI=1S/C27H29N3O4/c1-15-22-23(16-11-20(33-4)25(32)21(12-16)34-5)24-18(13-27(2,3)14-19(24)31)28-26(22)30(29-15)17-9-7-6-8-10-17/h6-12,23,28,32H,13-14H2,1-5H3
InChIKeyKURBZVGKTLKIMV-UHFFFAOYSA-N
MW459.55 g/mol
LogP5.10
Rot. Bonds4

About 4-(4-hydroxy-3,5-dimethoxyphenyl)-3,7,7-trimethyl-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one

4-(4-hydroxy-3,5-dimethoxyphenyl)-3,7,7-trimethyl-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one (PubChem CID 135573094) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is 4-(4-hydroxy-3,5-dimethoxyphenyl)-3,7,7-trimethyl-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one.

Molecular Properties

Compound Name4-(4-hydroxy-3,5-dimethoxyphenyl)-3,7,7-trimethyl-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one
PubChem CID135573094
Molecular FormulaC27H29N3O4
Molecular Weight459.55 g/mol
Exact Mass459.22
IUPAC Name4-(4-hydroxy-3,5-dimethoxyphenyl)-3,7,7-trimethyl-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one
SMILESCOc1cc(C2C3=C(CC(C)(C)CC3=O)Nc3c2c(C)nn3-c2ccccc2)cc(OC)c1O
InChIInChI=1S/C27H29N3O4/c1-15-22-23(16-11-20(33-4)25(32)21(12-16)34-5)24-18(13-27(2,3)14-19(24)31)28-26(22)30(29-15)17-9-7-6-8-10-17/h6-12,23,28,32H,13-14H2,1-5H3
InChIKeyKURBZVGKTLKIMV-UHFFFAOYSA-N
XLogP5.10
TPSA85.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.55
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(4R)-4-(2,4-dimethoxyphenyl)-3,7,7-trimethyl-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one
CID 136798221
4-(3,7,7-trimethyl-5-oxo-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-4-yl)benzoic acid
CID 135646076
(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
(4R)-4-(4-bromophenyl)-3,7,7-trimethyl-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one
CID 136856783
2-[4-(3,7,7-trimethyl-5-oxo-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-4-yl)phenoxy]acetic acid
CID 135646074
(4R)-4-(4-ethoxyphenyl)-3,7,7-trimethyl-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one
CID 135590865
(4S)-4-ethyl-3,7,7-trimethyl-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one
CID 135726741
(4S)-4-(3,4-dimethoxyphenyl)-3-methyl-1-phenyl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one
CID 135594490
3,7,7-trimethyl-4-(4-octoxyphenyl)-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one
CID 4638393
(4R)-4-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-3,7,7-trimethyl-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one
CID 136791624
(4R)-3,7,7-trimethyl-1-(4-methylphenyl)-4-pyridin-2-yl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one
CID 135914082
(4R)-1-(4-fluorophenyl)-3,7,7-trimethyl-4-thiophen-3-yl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one
CID 135784449

Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxy-3,5-dimethoxyphenyl)-3,7,7-trimethyl-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one?
The IUPAC name of 4-(4-hydroxy-3,5-dimethoxyphenyl)-3,7,7-trimethyl-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one (CID 135573094) is 4-(4-hydroxy-3,5-dimethoxyphenyl)-3,7,7-trimethyl-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one.
What is the SMILES notation for 4-(4-hydroxy-3,5-dimethoxyphenyl)-3,7,7-trimethyl-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one?
The canonical SMILES for 4-(4-hydroxy-3,5-dimethoxyphenyl)-3,7,7-trimethyl-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one is COc1cc(C2C3=C(CC(C)(C)CC3=O)Nc3c2c(C)nn3-c2ccccc2)cc(OC)c1O.
What is the InChIKey of 4-(4-hydroxy-3,5-dimethoxyphenyl)-3,7,7-trimethyl-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one?
The InChIKey is KURBZVGKTLKIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4/c1-15-22-23(16-11-20(33-4)25(32)21(12-16)34-5)24-18(13-27(2,3)14-19(24)31)28-26(22)30(29-15)17-9-7-6-8-10-17/h6-12,23,28,32H,13-14H2,1-5H3.
What are the key properties of 4-(4-hydroxy-3,5-dimethoxyphenyl)-3,7,7-trimethyl-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one?
4-(4-hydroxy-3,5-dimethoxyphenyl)-3,7,7-trimethyl-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one has a molecular weight of 459.55 g/mol, XLogP of 5.10, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxy-3,5-dimethoxyphenyl)-3,7,7-trimethyl-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one is sourced from PubChem (CID 135573094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).