3-tert-butyl-7,7-dimethyl-1,4-bis(4-methylphenyl)-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one

C30H35N3O — CID 135438352

IUPAC3-tert-butyl-7,7-dimethyl-1,4-bis(4-methylphenyl)-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one
SMILESCc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3c2c(C(C)(C)C)nn3-c2ccc(C)cc2)cc1
InChIInChI=1S/C30H35N3O/c1-18-8-12-20(13-9-18)24-25-22(16-30(6,7)17-23(25)34)31-28-26(24)27(29(3,4)5)32-33(28)21-14-10-19(2)11-15-21/h8-15,24,31H,16-17H2,1-7H3
InChIKeyJTRHUXIMNVKUSM-UHFFFAOYSA-N
MW453.63 g/mol
LogP6.99
Rot. Bonds2

About 3-tert-butyl-7,7-dimethyl-1,4-bis(4-methylphenyl)-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one

3-tert-butyl-7,7-dimethyl-1,4-bis(4-methylphenyl)-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one (PubChem CID 135438352) has the molecular formula C30H35N3O and a molecular weight of 453.63 g/mol. Its IUPAC name is 3-tert-butyl-7,7-dimethyl-1,4-bis(4-methylphenyl)-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one.

Molecular Properties

Compound Name3-tert-butyl-7,7-dimethyl-1,4-bis(4-methylphenyl)-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one
PubChem CID135438352
Molecular FormulaC30H35N3O
Molecular Weight453.63 g/mol
Exact Mass453.28
IUPAC Name3-tert-butyl-7,7-dimethyl-1,4-bis(4-methylphenyl)-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one
SMILESCc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3c2c(C(C)(C)C)nn3-c2ccc(C)cc2)cc1
InChIInChI=1S/C30H35N3O/c1-18-8-12-20(13-9-18)24-25-22(16-30(6,7)17-23(25)34)31-28-26(24)27(29(3,4)5)32-33(28)21-14-10-19(2)11-15-21/h8-15,24,31H,16-17H2,1-7H3
InChIKeyJTRHUXIMNVKUSM-UHFFFAOYSA-N
XLogP6.99
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.63
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3,7,7-trimethyl-5-oxo-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-4-yl)benzoic acid
CID 135646076
(4R)-4-(4-bromophenyl)-3,7,7-trimethyl-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one
CID 136856783
(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
3,7,7-trimethyl-4-(5-methylfuran-2-yl)-1-(4-methylphenyl)-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one
CID 4070438
3,3,6,6-tetramethyl-9-(4-methylphenyl)-2,4,5,7,9,10-hexahydroacridine-1,8-dione
CID 985441
(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
(4R)-4-(4-ethoxyphenyl)-3,7,7-trimethyl-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one
CID 135590865
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
2,7,7-trimethyl-4-(4-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 2818302
3,7,7-trimethyl-4-(4-octoxyphenyl)-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one
CID 4638393
(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

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-7,7-dimethyl-1,4-bis(4-methylphenyl)-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one?
The IUPAC name of 3-tert-butyl-7,7-dimethyl-1,4-bis(4-methylphenyl)-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one (CID 135438352) is 3-tert-butyl-7,7-dimethyl-1,4-bis(4-methylphenyl)-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one.
What is the SMILES notation for 3-tert-butyl-7,7-dimethyl-1,4-bis(4-methylphenyl)-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one?
The canonical SMILES for 3-tert-butyl-7,7-dimethyl-1,4-bis(4-methylphenyl)-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one is Cc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3c2c(C(C)(C)C)nn3-c2ccc(C)cc2)cc1.
What is the InChIKey of 3-tert-butyl-7,7-dimethyl-1,4-bis(4-methylphenyl)-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one?
The InChIKey is JTRHUXIMNVKUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O/c1-18-8-12-20(13-9-18)24-25-22(16-30(6,7)17-23(25)34)31-28-26(24)27(29(3,4)5)32-33(28)21-14-10-19(2)11-15-21/h8-15,24,31H,16-17H2,1-7H3.
What are the key properties of 3-tert-butyl-7,7-dimethyl-1,4-bis(4-methylphenyl)-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one?
3-tert-butyl-7,7-dimethyl-1,4-bis(4-methylphenyl)-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one has a molecular weight of 453.63 g/mol, XLogP of 6.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-7,7-dimethyl-1,4-bis(4-methylphenyl)-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one is sourced from PubChem (CID 135438352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).