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

C22H28N4O2 — CID 42548500

IUPAC(4S)-4-[4-(diethylamino)phenyl]-7,7-dimethyl-1,2,4,6,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
SMILESCCN(CC)c1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH][nH]c(=O)c32)cc1
InChIInChI=1S/C22H28N4O2/c1-5-26(6-2)14-9-7-13(8-10-14)17-18-15(11-22(3,4)12-16(18)27)23-20-19(17)21(28)25-24-20/h7-10,17H,5-6,11-12H2,1-4H3,(H3,23,24,25,28)/t17-/m0/s1
InChIKeyFXDUFQLVMHYMAL-KRWDZBQOSA-N
MW380.49 g/mol
LogP3.75
Rot. Bonds4

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

(4S)-4-[4-(diethylamino)phenyl]-7,7-dimethyl-1,2,4,6,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione (PubChem CID 42548500) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is (4S)-4-[4-(diethylamino)phenyl]-7,7-dimethyl-1,2,4,6,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione.

Molecular Properties

Compound Name(4S)-4-[4-(diethylamino)phenyl]-7,7-dimethyl-1,2,4,6,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
PubChem CID42548500
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC Name(4S)-4-[4-(diethylamino)phenyl]-7,7-dimethyl-1,2,4,6,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
SMILESCCN(CC)c1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH][nH]c(=O)c32)cc1
InChIInChI=1S/C22H28N4O2/c1-5-26(6-2)14-9-7-13(8-10-14)17-18-15(11-22(3,4)12-16(18)27)23-20-19(17)21(28)25-24-20/h7-10,17H,5-6,11-12H2,1-4H3,(H3,23,24,25,28)/t17-/m0/s1
InChIKeyFXDUFQLVMHYMAL-KRWDZBQOSA-N
XLogP3.75
TPSA80.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-4-(4-fluorophenyl)-7,7-dimethyl-1,2,4,6,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
CID 27878221
(4S)-4-(4-bromophenyl)-7,7-dimethyl-1,2,4,6,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
CID 42548603
(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
(4R)-7,7-dimethyl-4-thiophen-3-yl-1,2,4,6,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
CID 42548955
(5S)-5-[4-(diethylamino)phenyl]-8,8-dimethyl-2-methylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135721271
9-[4-(diethylamino)phenyl]-6,7,8-trimethoxy-3,3-dimethyl-2,4,9,10-tetrahydroacridin-1-one
CID 17285553
(4S)-4-(3-bromophenyl)-7,7-dimethyl-1,2,4,6,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
CID 42548447
(5R)-5-[4-(dimethylamino)phenyl]-8,8-dimethyl-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione
CID 51425956
(5S)-5-(4-hydroxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione
CID 1373120
2-propoxyethyl 4-[4-(diethylamino)phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 2872782
5-[4-(diethylamino)phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-8,8-dimethyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135507083
5-(4-chlorophenyl)-8,8-dimethyl-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione
CID 2815050

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[4-(diethylamino)phenyl]-7,7-dimethyl-1,2,4,6,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione?
The IUPAC name of (4S)-4-[4-(diethylamino)phenyl]-7,7-dimethyl-1,2,4,6,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione (CID 42548500) is (4S)-4-[4-(diethylamino)phenyl]-7,7-dimethyl-1,2,4,6,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione.
What is the SMILES notation for (4S)-4-[4-(diethylamino)phenyl]-7,7-dimethyl-1,2,4,6,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione?
The canonical SMILES for (4S)-4-[4-(diethylamino)phenyl]-7,7-dimethyl-1,2,4,6,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione is CCN(CC)c1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH][nH]c(=O)c32)cc1.
What is the InChIKey of (4S)-4-[4-(diethylamino)phenyl]-7,7-dimethyl-1,2,4,6,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione?
The InChIKey is FXDUFQLVMHYMAL-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H28N4O2/c1-5-26(6-2)14-9-7-13(8-10-14)17-18-15(11-22(3,4)12-16(18)27)23-20-19(17)21(28)25-24-20/h7-10,17H,5-6,11-12H2,1-4H3,(H3,23,24,25,28)/t17-/m0/s1.
What are the key properties of (4S)-4-[4-(diethylamino)phenyl]-7,7-dimethyl-1,2,4,6,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione?
(4S)-4-[4-(diethylamino)phenyl]-7,7-dimethyl-1,2,4,6,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione has a molecular weight of 380.49 g/mol, XLogP of 3.75, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[4-(diethylamino)phenyl]-7,7-dimethyl-1,2,4,6,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione is sourced from PubChem (CID 42548500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).