(4S)-4-(3,4-dimethoxyphenyl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione

C18H19N3O4 — CID 27878187

IUPAC(4S)-4-(3,4-dimethoxyphenyl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
SMILESCOc1ccc([C@H]2C3=C(CCCC3=O)Nc3[nH][nH]c(=O)c32)cc1OC
InChIInChI=1S/C18H19N3O4/c1-24-12-7-6-9(8-13(12)25-2)14-15-10(4-3-5-11(15)22)19-17-16(14)18(23)21-20-17/h6-8,14H,3-5H2,1-2H3,(H3,19,20,21,23)/t14-/m0/s1
InChIKeyKRUTVRXPKDNSDW-AWEZNQCLSA-N
MW341.37 g/mol
LogP2.28
Rot. Bonds3

About (4S)-4-(3,4-dimethoxyphenyl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione

(4S)-4-(3,4-dimethoxyphenyl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione (PubChem CID 27878187) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is (4S)-4-(3,4-dimethoxyphenyl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione.

Molecular Properties

Compound Name(4S)-4-(3,4-dimethoxyphenyl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
PubChem CID27878187
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Name(4S)-4-(3,4-dimethoxyphenyl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
SMILESCOc1ccc([C@H]2C3=C(CCCC3=O)Nc3[nH][nH]c(=O)c32)cc1OC
InChIInChI=1S/C18H19N3O4/c1-24-12-7-6-9(8-13(12)25-2)14-15-10(4-3-5-11(15)22)19-17-16(14)18(23)21-20-17/h6-8,14H,3-5H2,1-2H3,(H3,19,20,21,23)/t14-/m0/s1
InChIKeyKRUTVRXPKDNSDW-AWEZNQCLSA-N
XLogP2.28
TPSA96.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-4-(2,3,4-trimethoxyphenyl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 27878410
5-(4-hydroxy-3-methoxyphenyl)-2-sulfanylidene-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 3428289
4-(3,4-dimethoxyphenyl)-7-thiophen-2-yl-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 71950230
2-[4-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)-2-methoxyphenoxy]acetamide
CID 1089237
(4S,7R)-4-(3-hydroxy-4-methoxyphenyl)-7-(3,4,5-trimethoxyphenyl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 28630153
(4R)-4-(3-chlorophenyl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 27878182
(5S)-5-(3,4-dimethoxyphenyl)-2-methylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 136747848
7-(3,4-dimethoxyphenyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 71950118
(4S)-4-(3,4-dimethoxyphenyl)-3-methyl-1-phenyl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one
CID 135594490
ethyl 4-[(4S)-3,5-dioxo-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinolin-4-yl]benzoate
CID 27878273
(4R,7S)-7-(3,4-dimethoxyphenyl)-4-(5-methylfuran-2-yl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 27881758
9-(3-methoxy-4-prop-2-enoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
CID 2921589

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(3,4-dimethoxyphenyl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione?
The IUPAC name of (4S)-4-(3,4-dimethoxyphenyl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione (CID 27878187) is (4S)-4-(3,4-dimethoxyphenyl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione.
What is the SMILES notation for (4S)-4-(3,4-dimethoxyphenyl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione?
The canonical SMILES for (4S)-4-(3,4-dimethoxyphenyl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione is COc1ccc([C@H]2C3=C(CCCC3=O)Nc3[nH][nH]c(=O)c32)cc1OC.
What is the InChIKey of (4S)-4-(3,4-dimethoxyphenyl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione?
The InChIKey is KRUTVRXPKDNSDW-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H19N3O4/c1-24-12-7-6-9(8-13(12)25-2)14-15-10(4-3-5-11(15)22)19-17-16(14)18(23)21-20-17/h6-8,14H,3-5H2,1-2H3,(H3,19,20,21,23)/t14-/m0/s1.
What are the key properties of (4S)-4-(3,4-dimethoxyphenyl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione?
(4S)-4-(3,4-dimethoxyphenyl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione has a molecular weight of 341.37 g/mol, XLogP of 2.28, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(3,4-dimethoxyphenyl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione is sourced from PubChem (CID 27878187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).