1-[(3S,4R)-3-hydroxy-6-(1H-imidazo[4,5-b]pyridin-2-yl)-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one

C21H22N4O3 — CID 14511133

IUPAC1-[(3S,4R)-3-hydroxy-6-(1H-imidazo[4,5-b]pyridin-2-yl)-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one
SMILESCC1(C)Oc2ccc(-c3nc4ncccc4[nH]3)cc2[C@@H](N2CCCC2=O)[C@@H]1O
InChIInChI=1S/C21H22N4O3/c1-21(2)18(27)17(25-10-4-6-16(25)26)13-11-12(7-8-15(13)28-21)19-23-14-5-3-9-22-20(14)24-19/h3,5,7-9,11,17-18,27H,4,6,10H2,1-2H3,(H,22,23,24)/t17-,18+/m1/s1
InChIKeyXGNABNAIXIEDRG-MSOLQXFVSA-N
MW378.43 g/mol
LogP2.82
Rot. Bonds2

About 1-[(3S,4R)-3-hydroxy-6-(1H-imidazo[4,5-b]pyridin-2-yl)-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one

1-[(3S,4R)-3-hydroxy-6-(1H-imidazo[4,5-b]pyridin-2-yl)-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one (PubChem CID 14511133) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 1-[(3S,4R)-3-hydroxy-6-(1H-imidazo[4,5-b]pyridin-2-yl)-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(3S,4R)-3-hydroxy-6-(1H-imidazo[4,5-b]pyridin-2-yl)-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one
PubChem CID14511133
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name1-[(3S,4R)-3-hydroxy-6-(1H-imidazo[4,5-b]pyridin-2-yl)-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one
SMILESCC1(C)Oc2ccc(-c3nc4ncccc4[nH]3)cc2[C@@H](N2CCCC2=O)[C@@H]1O
InChIInChI=1S/C21H22N4O3/c1-21(2)18(27)17(25-10-4-6-16(25)26)13-11-12(7-8-15(13)28-21)19-23-14-5-3-9-22-20(14)24-19/h3,5,7-9,11,17-18,27H,4,6,10H2,1-2H3,(H,22,23,24)/t17-,18+/m1/s1
InChIKeyXGNABNAIXIEDRG-MSOLQXFVSA-N
XLogP2.82
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(3S,4R)-3-hydroxy-6-(1H-imidazo[4,5-b]pyridin-2-yl)-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-hydroxy-6-(1H-imidazo[4,5-b]pyridin-2-yl)-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one?
The IUPAC name of 1-[(3S,4R)-3-hydroxy-6-(1H-imidazo[4,5-b]pyridin-2-yl)-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one (CID 14511133) is 1-[(3S,4R)-3-hydroxy-6-(1H-imidazo[4,5-b]pyridin-2-yl)-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(3S,4R)-3-hydroxy-6-(1H-imidazo[4,5-b]pyridin-2-yl)-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[(3S,4R)-3-hydroxy-6-(1H-imidazo[4,5-b]pyridin-2-yl)-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one is CC1(C)Oc2ccc(-c3nc4ncccc4[nH]3)cc2[C@@H](N2CCCC2=O)[C@@H]1O.
What is the InChIKey of 1-[(3S,4R)-3-hydroxy-6-(1H-imidazo[4,5-b]pyridin-2-yl)-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one?
The InChIKey is XGNABNAIXIEDRG-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-21(2)18(27)17(25-10-4-6-16(25)26)13-11-12(7-8-15(13)28-21)19-23-14-5-3-9-22-20(14)24-19/h3,5,7-9,11,17-18,27H,4,6,10H2,1-2H3,(H,22,23,24)/t17-,18+/m1/s1.
What are the key properties of 1-[(3S,4R)-3-hydroxy-6-(1H-imidazo[4,5-b]pyridin-2-yl)-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one?
1-[(3S,4R)-3-hydroxy-6-(1H-imidazo[4,5-b]pyridin-2-yl)-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one has a molecular weight of 378.43 g/mol, XLogP of 2.82, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3-hydroxy-6-(1H-imidazo[4,5-b]pyridin-2-yl)-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrrolidin-2-one is sourced from PubChem (CID 14511133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).