(5S,6S,7S)-6-(2,3-dihydropyrrolo[2,3-b]pyridine-1-carbonyl)-5-(3-methoxyphenyl)-7-phenyl-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazol-3-one

C27H26N4O3 — CID 177399526

IUPAC(5S,6S,7S)-6-(2,3-dihydropyrrolo[2,3-b]pyridine-1-carbonyl)-5-(3-methoxyphenyl)-7-phenyl-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazol-3-one
SMILESCOc1cccc([C@@H]2[C@@H](C(=O)N3CCc4cccnc43)[C@@H](c3ccccc3)N3CCC(=O)N23)c1
InChIInChI=1S/C27H26N4O3/c1-34-21-11-5-9-20(17-21)25-23(27(33)29-15-12-19-10-6-14-28-26(19)29)24(18-7-3-2-4-8-18)30-16-13-22(32)31(25)30/h2-11,14,17,23-25H,12-13,15-16H2,1H3/t23-,24+,25+/m0/s1
InChIKeyGUVJRDWCEPTYKI-ISJGIBHGSA-N
MW454.53 g/mol
LogP3.54
Rot. Bonds4

About (5S,6S,7S)-6-(2,3-dihydropyrrolo[2,3-b]pyridine-1-carbonyl)-5-(3-methoxyphenyl)-7-phenyl-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazol-3-one

(5S,6S,7S)-6-(2,3-dihydropyrrolo[2,3-b]pyridine-1-carbonyl)-5-(3-methoxyphenyl)-7-phenyl-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazol-3-one (PubChem CID 177399526) has the molecular formula C27H26N4O3 and a molecular weight of 454.53 g/mol. Its IUPAC name is (5S,6S,7S)-6-(2,3-dihydropyrrolo[2,3-b]pyridine-1-carbonyl)-5-(3-methoxyphenyl)-7-phenyl-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazol-3-one.

Molecular Properties

Compound Name(5S,6S,7S)-6-(2,3-dihydropyrrolo[2,3-b]pyridine-1-carbonyl)-5-(3-methoxyphenyl)-7-phenyl-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazol-3-one
PubChem CID177399526
Molecular FormulaC27H26N4O3
Molecular Weight454.53 g/mol
Exact Mass454.20
IUPAC Name(5S,6S,7S)-6-(2,3-dihydropyrrolo[2,3-b]pyridine-1-carbonyl)-5-(3-methoxyphenyl)-7-phenyl-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazol-3-one
SMILESCOc1cccc([C@@H]2[C@@H](C(=O)N3CCc4cccnc43)[C@@H](c3ccccc3)N3CCC(=O)N23)c1
InChIInChI=1S/C27H26N4O3/c1-34-21-11-5-9-20(17-21)25-23(27(33)29-15-12-19-10-6-14-28-26(19)29)24(18-7-3-2-4-8-18)30-16-13-22(32)31(25)30/h2-11,14,17,23-25H,12-13,15-16H2,1H3/t23-,24+,25+/m0/s1
InChIKeyGUVJRDWCEPTYKI-ISJGIBHGSA-N
XLogP3.54
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (5S,6S,7S)-6-(2,3-dihydropyrrolo[2,3-b]pyridine-1-carbonyl)-5-(3-methoxyphenyl)-7-phenyl-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazol-3-one with MolForge

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Related Compounds

2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-N,N-dimethylpyridine-3-carboxamide
CID 154794501
4-[2-[(2R)-2-(3-methoxyphenyl)azetidin-1-yl]-2-oxoethyl]pyrido[3,2-b][1,4]oxazin-3-one
CID 97280605
2-[4-(3-methoxyphenyl)piperidin-1-yl]pyridine-3-carbonitrile
CID 122136129
2-azido-1-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-3-(diphenylphosphinothioylamino)-3-(3-methoxyphenyl)propan-1-one
CID 132599341
5,6,7,8-tetrahydropyrido[2,3-b]azepine-9-carboxylic acid
CID 154512709
(2R,3R)-1-(2-methoxyethyl)-2-(3-methoxyphenyl)-6-oxo-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 110087619
2-(3-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 83841819
(4S)-4-(2,3-dihydroindole-1-carbonyl)-1-(2,5-dimethoxyphenyl)pyrrolidin-2-one
CID 9395508
(3R,5S)-1-(3-fluoro-2-pyridinyl)-5-(3-methoxyphenyl)pyrrolidin-3-ol
CID 129481949
4-benzyl-2-[(1S)-1-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-5-carboxylic acid
CID 129455847
1-[2-[2-(3-methoxyphenyl)azetidin-1-yl]-2-oxoethyl]pyrimidin-2-one
CID 74247323
2,3-dihydroindol-1-yl-[5-(3-methoxyanilino)-2-pyridinyl]methanone
CID 109197759

Frequently Asked Questions

What is the IUPAC name of (5S,6S,7S)-6-(2,3-dihydropyrrolo[2,3-b]pyridine-1-carbonyl)-5-(3-methoxyphenyl)-7-phenyl-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazol-3-one?
The IUPAC name of (5S,6S,7S)-6-(2,3-dihydropyrrolo[2,3-b]pyridine-1-carbonyl)-5-(3-methoxyphenyl)-7-phenyl-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazol-3-one (CID 177399526) is (5S,6S,7S)-6-(2,3-dihydropyrrolo[2,3-b]pyridine-1-carbonyl)-5-(3-methoxyphenyl)-7-phenyl-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazol-3-one.
What is the SMILES notation for (5S,6S,7S)-6-(2,3-dihydropyrrolo[2,3-b]pyridine-1-carbonyl)-5-(3-methoxyphenyl)-7-phenyl-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazol-3-one?
The canonical SMILES for (5S,6S,7S)-6-(2,3-dihydropyrrolo[2,3-b]pyridine-1-carbonyl)-5-(3-methoxyphenyl)-7-phenyl-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazol-3-one is COc1cccc([C@@H]2[C@@H](C(=O)N3CCc4cccnc43)[C@@H](c3ccccc3)N3CCC(=O)N23)c1.
What is the InChIKey of (5S,6S,7S)-6-(2,3-dihydropyrrolo[2,3-b]pyridine-1-carbonyl)-5-(3-methoxyphenyl)-7-phenyl-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazol-3-one?
The InChIKey is GUVJRDWCEPTYKI-ISJGIBHGSA-N. The full InChI is InChI=1S/C27H26N4O3/c1-34-21-11-5-9-20(17-21)25-23(27(33)29-15-12-19-10-6-14-28-26(19)29)24(18-7-3-2-4-8-18)30-16-13-22(32)31(25)30/h2-11,14,17,23-25H,12-13,15-16H2,1H3/t23-,24+,25+/m0/s1.
What are the key properties of (5S,6S,7S)-6-(2,3-dihydropyrrolo[2,3-b]pyridine-1-carbonyl)-5-(3-methoxyphenyl)-7-phenyl-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazol-3-one?
(5S,6S,7S)-6-(2,3-dihydropyrrolo[2,3-b]pyridine-1-carbonyl)-5-(3-methoxyphenyl)-7-phenyl-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazol-3-one has a molecular weight of 454.53 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S,7S)-6-(2,3-dihydropyrrolo[2,3-b]pyridine-1-carbonyl)-5-(3-methoxyphenyl)-7-phenyl-2,5,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyrazol-3-one is sourced from PubChem (CID 177399526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).