8-(3,7,7-trimethyl-5-oxo-1-phenyl-6,8-dihydropyrazolo[3,4-b]quinolin-4-yl)naphthalene-1-carboxylic acid

C30H25N3O3 — CID 56950197

IUPAC8-(3,7,7-trimethyl-5-oxo-1-phenyl-6,8-dihydropyrazolo[3,4-b]quinolin-4-yl)naphthalene-1-carboxylic acid
SMILESCc1nn(-c2ccccc2)c2nc3c(c(-c4cccc5cccc(C(=O)O)c45)c12)C(=O)CC(C)(C)C3
InChIInChI=1S/C30H25N3O3/c1-17-24-26(20-13-7-9-18-10-8-14-21(25(18)20)29(35)36)27-22(15-30(2,3)16-23(27)34)31-28(24)33(32-17)19-11-5-4-6-12-19/h4-14H,15-16H2,1-3H3,(H,35,36)
InChIKeyBCVLSUBGMKHXMB-UHFFFAOYSA-N
MW475.55 g/mol
LogP6.40
Rot. Bonds3

About 8-(3,7,7-trimethyl-5-oxo-1-phenyl-6,8-dihydropyrazolo[3,4-b]quinolin-4-yl)naphthalene-1-carboxylic acid

8-(3,7,7-trimethyl-5-oxo-1-phenyl-6,8-dihydropyrazolo[3,4-b]quinolin-4-yl)naphthalene-1-carboxylic acid (PubChem CID 56950197) has the molecular formula C30H25N3O3 and a molecular weight of 475.55 g/mol. Its IUPAC name is 8-(3,7,7-trimethyl-5-oxo-1-phenyl-6,8-dihydropyrazolo[3,4-b]quinolin-4-yl)naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name8-(3,7,7-trimethyl-5-oxo-1-phenyl-6,8-dihydropyrazolo[3,4-b]quinolin-4-yl)naphthalene-1-carboxylic acid
PubChem CID56950197
Molecular FormulaC30H25N3O3
Molecular Weight475.55 g/mol
Exact Mass475.19
IUPAC Name8-(3,7,7-trimethyl-5-oxo-1-phenyl-6,8-dihydropyrazolo[3,4-b]quinolin-4-yl)naphthalene-1-carboxylic acid
SMILESCc1nn(-c2ccccc2)c2nc3c(c(-c4cccc5cccc(C(=O)O)c45)c12)C(=O)CC(C)(C)C3
InChIInChI=1S/C30H25N3O3/c1-17-24-26(20-13-7-9-18-10-8-14-21(25(18)20)29(35)36)27-22(15-30(2,3)16-23(27)34)31-28(24)33(32-17)19-11-5-4-6-12-19/h4-14H,15-16H2,1-3H3,(H,35,36)
InChIKeyBCVLSUBGMKHXMB-UHFFFAOYSA-N
XLogP6.40
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.55
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-chlorophenyl)-3,7,7-trimethyl-1-phenyl-6,8-dihydropyrazolo[3,4-b]quinolin-5-one
CID 53243028
4-(2,3-dimethylphenyl)-3-methyl-1-phenyl-5,6,7,8-tetrahydropyrazolo[3,4-b]quinoline
CID 139233396
8-[6-(5-bromo-1H-indol-3-yl)-5-cyano-3-methyl-1-phenylpyrazolo[5,4-b]pyridin-4-yl]naphthalene-1-carboxylic acid
CID 56951207
5-[4-(dimethylamino)phenyl]-1,8,8-trimethyl-3-phenyl-7,9-dihydropyrazolo[3,4-c]isoquinolin-6-one
CID 27036334
2,7,7-trimethyl-5-oxo-4-phenyl-6,8-dihydroquinoline-3-carboxylic acid
CID 778088
6-methyl-8-[3-(6-methyl-10-oxo-4-phenyl-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-8-yl)phenyl]-4-phenyl-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-10-one
CID 16751577
3-methyl-1-phenyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 18802094
4-amino-3-methyl-1-phenyl-7,8-dihydro-6H-pyrazolo[3,4-b]quinolin-5-one
CID 127243784
6,6-dimethyl-9-(4-methylphenyl)-8-oxo-5,7-dihydropyrazolo[5,1-b]quinazoline-3-carboxylic acid
CID 53469472
N-[2-(6,10-dimethyl-4,12-diphenyl-2,4,5,11,12-pentazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,10-pentaen-8-yl)phenyl]-N-phenylnaphthalen-1-amine
CID 131737534
3-(4-bromophenyl)-7,7-dimethyl-1-phenyl-6,8-dihydropyrazolo[3,4-b]quinolin-5-one
CID 2794326
8-hydroxy-3,3,6-trimethyl-2,4-dihydrobenzo[j]phenanthridine-1,7,12-trione
CID 44588092

Frequently Asked Questions

What is the IUPAC name of 8-(3,7,7-trimethyl-5-oxo-1-phenyl-6,8-dihydropyrazolo[3,4-b]quinolin-4-yl)naphthalene-1-carboxylic acid?
The IUPAC name of 8-(3,7,7-trimethyl-5-oxo-1-phenyl-6,8-dihydropyrazolo[3,4-b]quinolin-4-yl)naphthalene-1-carboxylic acid (CID 56950197) is 8-(3,7,7-trimethyl-5-oxo-1-phenyl-6,8-dihydropyrazolo[3,4-b]quinolin-4-yl)naphthalene-1-carboxylic acid.
What is the SMILES notation for 8-(3,7,7-trimethyl-5-oxo-1-phenyl-6,8-dihydropyrazolo[3,4-b]quinolin-4-yl)naphthalene-1-carboxylic acid?
The canonical SMILES for 8-(3,7,7-trimethyl-5-oxo-1-phenyl-6,8-dihydropyrazolo[3,4-b]quinolin-4-yl)naphthalene-1-carboxylic acid is Cc1nn(-c2ccccc2)c2nc3c(c(-c4cccc5cccc(C(=O)O)c45)c12)C(=O)CC(C)(C)C3.
What is the InChIKey of 8-(3,7,7-trimethyl-5-oxo-1-phenyl-6,8-dihydropyrazolo[3,4-b]quinolin-4-yl)naphthalene-1-carboxylic acid?
The InChIKey is BCVLSUBGMKHXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N3O3/c1-17-24-26(20-13-7-9-18-10-8-14-21(25(18)20)29(35)36)27-22(15-30(2,3)16-23(27)34)31-28(24)33(32-17)19-11-5-4-6-12-19/h4-14H,15-16H2,1-3H3,(H,35,36).
What are the key properties of 8-(3,7,7-trimethyl-5-oxo-1-phenyl-6,8-dihydropyrazolo[3,4-b]quinolin-4-yl)naphthalene-1-carboxylic acid?
8-(3,7,7-trimethyl-5-oxo-1-phenyl-6,8-dihydropyrazolo[3,4-b]quinolin-4-yl)naphthalene-1-carboxylic acid has a molecular weight of 475.55 g/mol, XLogP of 6.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,7,7-trimethyl-5-oxo-1-phenyl-6,8-dihydropyrazolo[3,4-b]quinolin-4-yl)naphthalene-1-carboxylic acid is sourced from PubChem (CID 56950197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).