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

C18H19N3O5 — CID 27878470

IUPAC(4S)-4-(4-hydroxy-3,5-dimethoxyphenyl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
SMILESCOc1cc([C@H]2C3=C(CCCC3=O)Nc3[nH][nH]c(=O)c32)cc(OC)c1O
InChIInChI=1S/C18H19N3O5/c1-25-11-6-8(7-12(26-2)16(11)23)13-14-9(4-3-5-10(14)22)19-17-15(13)18(24)21-20-17/h6-7,13,23H,3-5H2,1-2H3,(H3,19,20,21,24)/t13-/m0/s1
InChIKeySZNQAQLTDTWOHX-ZDUSSCGKSA-N
MW357.37 g/mol
LogP1.99
Rot. Bonds3

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

(4S)-4-(4-hydroxy-3,5-dimethoxyphenyl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione (PubChem CID 27878470) has the molecular formula C18H19N3O5 and a molecular weight of 357.37 g/mol. Its IUPAC name is (4S)-4-(4-hydroxy-3,5-dimethoxyphenyl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione.

Molecular Properties

Compound Name(4S)-4-(4-hydroxy-3,5-dimethoxyphenyl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
PubChem CID27878470
Molecular FormulaC18H19N3O5
Molecular Weight357.37 g/mol
Exact Mass357.13
IUPAC Name(4S)-4-(4-hydroxy-3,5-dimethoxyphenyl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
SMILESCOc1cc([C@H]2C3=C(CCCC3=O)Nc3[nH][nH]c(=O)c32)cc(OC)c1O
InChIInChI=1S/C18H19N3O5/c1-25-11-6-8(7-12(26-2)16(11)23)13-14-9(4-3-5-10(14)22)19-17-15(13)18(24)21-20-17/h6-7,13,23H,3-5H2,1-2H3,(H3,19,20,21,24)/t13-/m0/s1
InChIKeySZNQAQLTDTWOHX-ZDUSSCGKSA-N
XLogP1.99
TPSA116.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 51.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

4,4'-[(3,4,5-trimethoxyphenyl)methanediyl]bis(3-methyl-1H-pyrazol-5-ol)
CID 3148090
4-(4-hydroxy-3,5-dimethoxyphenyl)-7,7-dimethyl-4,6,7,8-tetrahydroquinoline-2,5(1H,3H)-dione
CID 3162447
8-(3,4,5-Trimethoxyphenyl)-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione
CID 53308989
1-cyclopentyl-6-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-1,2,4,5-tetrahydro-3H-pyrazolo[3,4-b]pyridin-3-one
CID 53369280
1-cyclohexyl-6-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-1,2,4,5-tetrahydro-3H-pyrazolo[3,4-b]pyridin-3-one
CID 53371186
6-Phenyl-4-(3,4,5-trimethoxyphenyl)-1,2,4,5-tetrahydroindazol-3-one
CID 71570356
6-(4-Methylphenyl)-4-(3,4,5-trimethoxyphenyl)-1,2,4,5-tetrahydroindazol-3-one
CID 71570505
5-[(3-Methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(3,4,5-trimethoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 145953868
5-[(4-Hydroxy-3-methoxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-1,3-diazinane-2,4,6-trione
CID 145958573
8,8-dimethyl-5-(3,4,5-trimethoxyphenyl)-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6(1H,3H,7H)-trione
CID 2870330
4,4'-[(4-hydroxy-3-methoxyphenyl)methanediyl]bis(3-methyl-1H-pyrazol-5-ol)
CID 3146767
5-(3,4,5-trimethoxyphenyl)-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6(1H,3H,7H)-trione
CID 4335011

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(4-hydroxy-3,5-dimethoxyphenyl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione?
The IUPAC name of (4S)-4-(4-hydroxy-3,5-dimethoxyphenyl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione (CID 27878470) is (4S)-4-(4-hydroxy-3,5-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-(4-hydroxy-3,5-dimethoxyphenyl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione?
The canonical SMILES for (4S)-4-(4-hydroxy-3,5-dimethoxyphenyl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione is COc1cc([C@H]2C3=C(CCCC3=O)Nc3[nH][nH]c(=O)c32)cc(OC)c1O.
What is the InChIKey of (4S)-4-(4-hydroxy-3,5-dimethoxyphenyl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione?
The InChIKey is SZNQAQLTDTWOHX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H19N3O5/c1-25-11-6-8(7-12(26-2)16(11)23)13-14-9(4-3-5-10(14)22)19-17-15(13)18(24)21-20-17/h6-7,13,23H,3-5H2,1-2H3,(H3,19,20,21,24)/t13-/m0/s1.
What are the key properties of (4S)-4-(4-hydroxy-3,5-dimethoxyphenyl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione?
(4S)-4-(4-hydroxy-3,5-dimethoxyphenyl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione has a molecular weight of 357.37 g/mol, XLogP of 1.99, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(4-hydroxy-3,5-dimethoxyphenyl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione is sourced from PubChem (CID 27878470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).