(4S)-3-anilino-4-(3,4,5-trimethoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one

C21H22N4O4 — CID 135931021

IUPAC(4S)-3-anilino-4-(3,4,5-trimethoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
SMILESCOc1cc([C@@H]2CC(=O)Nc3n[nH]c(Nc4ccccc4)c32)cc(OC)c1OC
InChIInChI=1S/C21H22N4O4/c1-27-15-9-12(10-16(28-2)19(15)29-3)14-11-17(26)23-21-18(14)20(24-25-21)22-13-7-5-4-6-8-13/h4-10,14H,11H2,1-3H3,(H3,22,23,24,25,26)/t14-/m0/s1
InChIKeySQIPGKOWSILHFN-AWEZNQCLSA-N
MW394.43 g/mol
LogP3.65
Rot. Bonds6

About (4S)-3-anilino-4-(3,4,5-trimethoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one

(4S)-3-anilino-4-(3,4,5-trimethoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one (PubChem CID 135931021) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is (4S)-3-anilino-4-(3,4,5-trimethoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one.

Molecular Properties

Compound Name(4S)-3-anilino-4-(3,4,5-trimethoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
PubChem CID135931021
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name(4S)-3-anilino-4-(3,4,5-trimethoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
SMILESCOc1cc([C@@H]2CC(=O)Nc3n[nH]c(Nc4ccccc4)c32)cc(OC)c1OC
InChIInChI=1S/C21H22N4O4/c1-27-15-9-12(10-16(28-2)19(15)29-3)14-11-17(26)23-21-18(14)20(24-25-21)22-13-7-5-4-6-8-13/h4-10,14H,11H2,1-3H3,(H3,22,23,24,25,26)/t14-/m0/s1
InChIKeySQIPGKOWSILHFN-AWEZNQCLSA-N
XLogP3.65
TPSA97.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(5R)-2-phenyl-5-(3,4,5-trimethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135774706
(4R)-3-methyl-6-oxo-N-phenyl-4-(3,4,5-trimethoxyphenyl)-5,7-dihydro-4H-thieno[2,3-b]pyridine-2-carboxamide
CID 26433725
(5S)-2-benzylsulfanyl-5-(3,4,5-trimethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135880423
2-anilino-7-(3,4-dimethoxyphenyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-b]pyridin-5-one
CID 42647648
(4R,7R)-7-phenyl-4-(3,4,5-trimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7444362
2-[2-methoxy-4-[(4S)-6-oxo-3-phenyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-4-yl]phenoxy]acetamide
CID 135906156
4-(1H-benzimidazol-2-yl)-3-(3,4,5-trimethoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 169416306
4-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-pyridin-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 169419907
2-ethylsulfanyl-5-(3,4,5-trimethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135413748
4-(3-methoxy-4-pyrrolidin-1-ylphenyl)-3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 171913942
2-(methylamino)-7-(3,4,5-trimethoxyphenyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-b]pyridin-5-one
CID 51138370
2-propylsulfanyl-5-(3,4,5-trimethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135477082

Frequently Asked Questions

What is the IUPAC name of (4S)-3-anilino-4-(3,4,5-trimethoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
The IUPAC name of (4S)-3-anilino-4-(3,4,5-trimethoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one (CID 135931021) is (4S)-3-anilino-4-(3,4,5-trimethoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one.
What is the SMILES notation for (4S)-3-anilino-4-(3,4,5-trimethoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
The canonical SMILES for (4S)-3-anilino-4-(3,4,5-trimethoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one is COc1cc([C@@H]2CC(=O)Nc3n[nH]c(Nc4ccccc4)c32)cc(OC)c1OC.
What is the InChIKey of (4S)-3-anilino-4-(3,4,5-trimethoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
The InChIKey is SQIPGKOWSILHFN-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-27-15-9-12(10-16(28-2)19(15)29-3)14-11-17(26)23-21-18(14)20(24-25-21)22-13-7-5-4-6-8-13/h4-10,14H,11H2,1-3H3,(H3,22,23,24,25,26)/t14-/m0/s1.
What are the key properties of (4S)-3-anilino-4-(3,4,5-trimethoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
(4S)-3-anilino-4-(3,4,5-trimethoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one has a molecular weight of 394.43 g/mol, XLogP of 3.65, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-anilino-4-(3,4,5-trimethoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one is sourced from PubChem (CID 135931021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).