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

C27H29N3O2 — CID 135590865

IUPAC(4R)-4-(4-ethoxyphenyl)-3,7,7-trimethyl-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one
SMILESCCOc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3c2c(C)nn3-c2ccccc2)cc1
InChIInChI=1S/C27H29N3O2/c1-5-32-20-13-11-18(12-14-20)24-23-17(2)29-30(19-9-7-6-8-10-19)26(23)28-21-15-27(3,4)16-22(31)25(21)24/h6-14,24,28H,5,15-16H2,1-4H3/t24-/m1/s1
InChIKeyQBJPUYTWPQBQQS-XMMPIXPASA-N
MW427.55 g/mol
LogP5.78
Rot. Bonds4

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

(4R)-4-(4-ethoxyphenyl)-3,7,7-trimethyl-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one (PubChem CID 135590865) has the molecular formula C27H29N3O2 and a molecular weight of 427.55 g/mol. Its IUPAC name is (4R)-4-(4-ethoxyphenyl)-3,7,7-trimethyl-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one.

Molecular Properties

Compound Name(4R)-4-(4-ethoxyphenyl)-3,7,7-trimethyl-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one
PubChem CID135590865
Molecular FormulaC27H29N3O2
Molecular Weight427.55 g/mol
Exact Mass427.23
IUPAC Name(4R)-4-(4-ethoxyphenyl)-3,7,7-trimethyl-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one
SMILESCCOc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3c2c(C)nn3-c2ccccc2)cc1
InChIInChI=1S/C27H29N3O2/c1-5-32-20-13-11-18(12-14-20)24-23-17(2)29-30(19-9-7-6-8-10-19)26(23)28-21-15-27(3,4)16-22(31)25(21)24/h6-14,24,28H,5,15-16H2,1-4H3/t24-/m1/s1
InChIKeyQBJPUYTWPQBQQS-XMMPIXPASA-N
XLogP5.78
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.55
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
3,7,7-trimethyl-4-(4-octoxyphenyl)-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one
CID 4638393
(4R)-4-(4-bromophenyl)-3,7,7-trimethyl-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one
CID 136856783
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-ethyl-3,7,7-trimethyl-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one
CID 135726741
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
(4R)-4-(2,4-dimethoxyphenyl)-3,7,7-trimethyl-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one
CID 136798221
10-(4-ethoxyphenyl)-12-methyl-14-phenyl-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,11(15),12-hexaen-8-one
CID 5203368
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
(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)-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
(4S)-1-(4-fluorophenyl)-3-methyl-4-(4-phenylmethoxyphenyl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one
CID 135931326

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(4-ethoxyphenyl)-3,7,7-trimethyl-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one?
The IUPAC name of (4R)-4-(4-ethoxyphenyl)-3,7,7-trimethyl-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one (CID 135590865) is (4R)-4-(4-ethoxyphenyl)-3,7,7-trimethyl-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one.
What is the SMILES notation for (4R)-4-(4-ethoxyphenyl)-3,7,7-trimethyl-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one?
The canonical SMILES for (4R)-4-(4-ethoxyphenyl)-3,7,7-trimethyl-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one is CCOc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3c2c(C)nn3-c2ccccc2)cc1.
What is the InChIKey of (4R)-4-(4-ethoxyphenyl)-3,7,7-trimethyl-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one?
The InChIKey is QBJPUYTWPQBQQS-XMMPIXPASA-N. The full InChI is InChI=1S/C27H29N3O2/c1-5-32-20-13-11-18(12-14-20)24-23-17(2)29-30(19-9-7-6-8-10-19)26(23)28-21-15-27(3,4)16-22(31)25(21)24/h6-14,24,28H,5,15-16H2,1-4H3/t24-/m1/s1.
What are the key properties of (4R)-4-(4-ethoxyphenyl)-3,7,7-trimethyl-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one?
(4R)-4-(4-ethoxyphenyl)-3,7,7-trimethyl-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one has a molecular weight of 427.55 g/mol, XLogP of 5.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(4-ethoxyphenyl)-3,7,7-trimethyl-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one is sourced from PubChem (CID 135590865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).