(4S)-4-[4-(diethylamino)phenyl]-7,7-dimethyl-2-phenyl-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione

C28H32N4O2 — CID 42548224

IUPAC(4S)-4-[4-(diethylamino)phenyl]-7,7-dimethyl-2-phenyl-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
SMILESCCN(CC)c1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH]n(-c4ccccc4)c(=O)c32)cc1
InChIInChI=1S/C28H32N4O2/c1-5-31(6-2)19-14-12-18(13-15-19)23-24-21(16-28(3,4)17-22(24)33)29-26-25(23)27(34)32(30-26)20-10-8-7-9-11-20/h7-15,23,29-30H,5-6,16-17H2,1-4H3/t23-/m0/s1
InChIKeyRVYHYFXPSWUCJM-QHCPKHFHSA-N
MW456.59 g/mol
LogP5.21
Rot. Bonds5

About (4S)-4-[4-(diethylamino)phenyl]-7,7-dimethyl-2-phenyl-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione

(4S)-4-[4-(diethylamino)phenyl]-7,7-dimethyl-2-phenyl-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione (PubChem CID 42548224) has the molecular formula C28H32N4O2 and a molecular weight of 456.59 g/mol. Its IUPAC name is (4S)-4-[4-(diethylamino)phenyl]-7,7-dimethyl-2-phenyl-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione.

Molecular Properties

Compound Name(4S)-4-[4-(diethylamino)phenyl]-7,7-dimethyl-2-phenyl-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
PubChem CID42548224
Molecular FormulaC28H32N4O2
Molecular Weight456.59 g/mol
Exact Mass456.25
IUPAC Name(4S)-4-[4-(diethylamino)phenyl]-7,7-dimethyl-2-phenyl-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
SMILESCCN(CC)c1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH]n(-c4ccccc4)c(=O)c32)cc1
InChIInChI=1S/C28H32N4O2/c1-5-31(6-2)19-14-12-18(13-15-19)23-24-21(16-28(3,4)17-22(24)33)29-26-25(23)27(34)32(30-26)20-10-8-7-9-11-20/h7-15,23,29-30H,5-6,16-17H2,1-4H3/t23-/m0/s1
InChIKeyRVYHYFXPSWUCJM-QHCPKHFHSA-N
XLogP5.21
TPSA70.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.59
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

7,7-dimethyl-2,4-diphenyl-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 17121928
(4R)-7,7-dimethyl-4-(4-nitrophenyl)-2-phenyl-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 27878134
(4R)-7,7-dimethyl-2-phenyl-4-(4-phenylmethoxyphenyl)-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 42548093
(4R)-7,7-dimethyl-2-phenyl-4-(4-prop-2-enoxyphenyl)-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 27878068
(4S)-4-[4-(diethylamino)phenyl]-7,7-dimethyl-1,2,4,6,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
CID 42548500
(4S)-4-(1,3-benzodioxol-5-yl)-7,7-dimethyl-2-phenyl-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 27878019
(4S)-7,7-dimethyl-2-phenyl-4-pyridin-3-yl-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 7119545
(4R)-7,7-dimethyl-2-phenyl-4-pyridin-3-yl-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 7119546
(4S)-4-(2-chlorophenyl)-7,7-dimethyl-2-phenyl-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 40632245
(4R)-7,7-dimethyl-2-phenyl-4-(3,4,5-trimethoxyphenyl)-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 41137811
4-(4-hydroxy-3-methoxyphenyl)-7,7-dimethyl-2-phenyl-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 2948573
(4S)-7,7-dimethyl-2-phenyl-4-thiophen-2-yl-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 1086591

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[4-(diethylamino)phenyl]-7,7-dimethyl-2-phenyl-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione?
The IUPAC name of (4S)-4-[4-(diethylamino)phenyl]-7,7-dimethyl-2-phenyl-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione (CID 42548224) is (4S)-4-[4-(diethylamino)phenyl]-7,7-dimethyl-2-phenyl-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione.
What is the SMILES notation for (4S)-4-[4-(diethylamino)phenyl]-7,7-dimethyl-2-phenyl-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione?
The canonical SMILES for (4S)-4-[4-(diethylamino)phenyl]-7,7-dimethyl-2-phenyl-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione is CCN(CC)c1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH]n(-c4ccccc4)c(=O)c32)cc1.
What is the InChIKey of (4S)-4-[4-(diethylamino)phenyl]-7,7-dimethyl-2-phenyl-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione?
The InChIKey is RVYHYFXPSWUCJM-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H32N4O2/c1-5-31(6-2)19-14-12-18(13-15-19)23-24-21(16-28(3,4)17-22(24)33)29-26-25(23)27(34)32(30-26)20-10-8-7-9-11-20/h7-15,23,29-30H,5-6,16-17H2,1-4H3/t23-/m0/s1.
What are the key properties of (4S)-4-[4-(diethylamino)phenyl]-7,7-dimethyl-2-phenyl-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione?
(4S)-4-[4-(diethylamino)phenyl]-7,7-dimethyl-2-phenyl-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione has a molecular weight of 456.59 g/mol, XLogP of 5.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[4-(diethylamino)phenyl]-7,7-dimethyl-2-phenyl-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione is sourced from PubChem (CID 42548224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).