6-(2-but-3-yn-2-yl-4-pyridinyl)-2-(5,6-dimethoxy-3-pyridinyl)-7-methyl-7H-pyrrolo[3,4-b]pyridin-5-one

C24H22N4O3 — CID 88573822

IUPAC6-(2-but-3-yn-2-yl-4-pyridinyl)-2-(5,6-dimethoxy-3-pyridinyl)-7-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESC#CC(C)c1cc(N2C(=O)c3ccc(-c4cnc(OC)c(OC)c4)nc3C2C)ccn1
InChIInChI=1S/C24H22N4O3/c1-6-14(2)20-12-17(9-10-25-20)28-15(3)22-18(24(28)29)7-8-19(27-22)16-11-21(30-4)23(31-5)26-13-16/h1,7-15H,2-5H3
InChIKeySMBDDFJQJHVXOZ-UHFFFAOYSA-N
MW414.47 g/mol
LogP4.01
Rot. Bonds5

About 6-(2-but-3-yn-2-yl-4-pyridinyl)-2-(5,6-dimethoxy-3-pyridinyl)-7-methyl-7H-pyrrolo[3,4-b]pyridin-5-one

6-(2-but-3-yn-2-yl-4-pyridinyl)-2-(5,6-dimethoxy-3-pyridinyl)-7-methyl-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 88573822) has the molecular formula C24H22N4O3 and a molecular weight of 414.47 g/mol. Its IUPAC name is 6-(2-but-3-yn-2-yl-4-pyridinyl)-2-(5,6-dimethoxy-3-pyridinyl)-7-methyl-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name6-(2-but-3-yn-2-yl-4-pyridinyl)-2-(5,6-dimethoxy-3-pyridinyl)-7-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID88573822
Molecular FormulaC24H22N4O3
Molecular Weight414.47 g/mol
Exact Mass414.17
IUPAC Name6-(2-but-3-yn-2-yl-4-pyridinyl)-2-(5,6-dimethoxy-3-pyridinyl)-7-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESC#CC(C)c1cc(N2C(=O)c3ccc(-c4cnc(OC)c(OC)c4)nc3C2C)ccn1
InChIInChI=1S/C24H22N4O3/c1-6-14(2)20-12-17(9-10-25-20)28-15(3)22-18(24(28)29)7-8-19(27-22)16-11-21(30-4)23(31-5)26-13-16/h1,7-15H,2-5H3
InChIKeySMBDDFJQJHVXOZ-UHFFFAOYSA-N
XLogP4.01
TPSA77.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-(5,6-dimethoxy-3-pyridinyl)-7-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 66743331
(7R)-2-(6-ethoxy-5-methoxy-3-pyridinyl)-7-methyl-6-(1H-pyrazol-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 155106893
(7S)-2-(6-ethoxy-5-methoxy-3-pyridinyl)-7-methyl-6-(1H-pyrazol-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 131995080
(7R)-2-(5,6-dimethoxy-3-pyridinyl)-7-(2-ethenoxyethoxy)-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 155106743
6-[1-(2,2-difluoroethyl)-2-oxo-4-pyridinyl]-2-(5,6-dimethoxy-3-pyridinyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 88570845
3-[4-[2-(5,6-dimethoxy-3-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]pyrazol-1-yl]propanenitrile
CID 53327579
2-(5,6-dimethoxy-3-pyridinyl)-6-[1-[2-hydroxy-1-(trifluoromethyl)cyclopropyl]pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 162589384
2-(3,4-dimethoxyphenyl)-1-methyl-1H-pyrrolo[3,4-c]pyridin-3-one
CID 57206164
(7R)-2-(5,6-dimethoxy-3-pyridinyl)-6-[1-[(2R)-2-hydroxypropyl]pyrazol-4-yl]-4,7-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-5-ol
CID 134423683
2-(5,6-dimethoxy-3-pyridinyl)-6-[1-[(5-oxooxolan-2-yl)methyl]pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 160587471
(7S)-2-(5,6-dimethoxy-3-pyridinyl)-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-7-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;(7R)-2-(5,6-dimethoxy-3-pyridinyl)-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-7-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;2-(5-ethoxy-6-methoxy-3-pyridinyl)-7-(2-methoxyethoxy)-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one;2-methoxy-N,N-dimethyl-5-[4,7,7-trimethyl-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-2-yl]pyridine-3-carboxamide;2-methoxy-5-[4,7,7-trimethyl-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-2-yl]pyridine-3-carboxylic acid;2-methyl-5-[4,7,7-trimethyl-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-2-yl]pyridine-3-carboxylic acid
CID 159855442
2-chloro-6-(5,6-dimethoxy-3-pyridinyl)pyridine-3-carboxylic acid;2-chloro-6-(5,6-dimethoxy-3-pyridinyl)-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyridine-3-carboxamide;2,6-dichloropyridine-3-carboxylic acid;2-(5,6-dimethoxy-3-pyridinyl)-7-methylidene-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-one;2-(5,6-dimethoxy-3-pyridinyl)-7-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one;6-(5,6-dimethoxy-3-pyridinyl)-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2-(2-trimethylsilylethynyl)pyridine-3-carboxamide;2,3-dimethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;ethynyl(trimethyl)silane;methane;1-(2,2,2-trifluoroethyl)pyrazol-4-amine
CID 161485097

Frequently Asked Questions

What is the IUPAC name of 6-(2-but-3-yn-2-yl-4-pyridinyl)-2-(5,6-dimethoxy-3-pyridinyl)-7-methyl-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 6-(2-but-3-yn-2-yl-4-pyridinyl)-2-(5,6-dimethoxy-3-pyridinyl)-7-methyl-7H-pyrrolo[3,4-b]pyridin-5-one (CID 88573822) is 6-(2-but-3-yn-2-yl-4-pyridinyl)-2-(5,6-dimethoxy-3-pyridinyl)-7-methyl-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 6-(2-but-3-yn-2-yl-4-pyridinyl)-2-(5,6-dimethoxy-3-pyridinyl)-7-methyl-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 6-(2-but-3-yn-2-yl-4-pyridinyl)-2-(5,6-dimethoxy-3-pyridinyl)-7-methyl-7H-pyrrolo[3,4-b]pyridin-5-one is C#CC(C)c1cc(N2C(=O)c3ccc(-c4cnc(OC)c(OC)c4)nc3C2C)ccn1.
What is the InChIKey of 6-(2-but-3-yn-2-yl-4-pyridinyl)-2-(5,6-dimethoxy-3-pyridinyl)-7-methyl-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is SMBDDFJQJHVXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3/c1-6-14(2)20-12-17(9-10-25-20)28-15(3)22-18(24(28)29)7-8-19(27-22)16-11-21(30-4)23(31-5)26-13-16/h1,7-15H,2-5H3.
What are the key properties of 6-(2-but-3-yn-2-yl-4-pyridinyl)-2-(5,6-dimethoxy-3-pyridinyl)-7-methyl-7H-pyrrolo[3,4-b]pyridin-5-one?
6-(2-but-3-yn-2-yl-4-pyridinyl)-2-(5,6-dimethoxy-3-pyridinyl)-7-methyl-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 414.47 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-but-3-yn-2-yl-4-pyridinyl)-2-(5,6-dimethoxy-3-pyridinyl)-7-methyl-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 88573822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).