[(3aR,4R,5S,6aR)-4,5-bis(hydroxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[3-(2-phenylethyl)imidazo[4,5-b]pyridin-6-yl]methanone

C24H28N4O3 — CID 176505777

IUPAC[(3aR,4R,5S,6aR)-4,5-bis(hydroxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[3-(2-phenylethyl)imidazo[4,5-b]pyridin-6-yl]methanone
SMILESO=C(c1cnc2c(c1)ncn2CCc1ccccc1)N1C[C@@H]2C[C@H](CO)[C@H](CO)[C@@H]2C1
InChIInChI=1S/C24H28N4O3/c29-13-19-8-18-11-28(12-20(18)21(19)14-30)24(31)17-9-22-23(25-10-17)27(15-26-22)7-6-16-4-2-1-3-5-16/h1-5,9-10,15,18-21,29-30H,6-8,11-14H2/t18-,19+,20+,21-/m0/s1
InChIKeyOEKLQTZCZDOYNE-BQJUDKOJSA-N
MW420.51 g/mol
LogP1.98
Rot. Bonds6

About [(3aR,4R,5S,6aR)-4,5-bis(hydroxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[3-(2-phenylethyl)imidazo[4,5-b]pyridin-6-yl]methanone

[(3aR,4R,5S,6aR)-4,5-bis(hydroxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[3-(2-phenylethyl)imidazo[4,5-b]pyridin-6-yl]methanone (PubChem CID 176505777) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is [(3aR,4R,5S,6aR)-4,5-bis(hydroxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[3-(2-phenylethyl)imidazo[4,5-b]pyridin-6-yl]methanone.

Molecular Properties

Compound Name[(3aR,4R,5S,6aR)-4,5-bis(hydroxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[3-(2-phenylethyl)imidazo[4,5-b]pyridin-6-yl]methanone
PubChem CID176505777
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC Name[(3aR,4R,5S,6aR)-4,5-bis(hydroxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[3-(2-phenylethyl)imidazo[4,5-b]pyridin-6-yl]methanone
SMILESO=C(c1cnc2c(c1)ncn2CCc1ccccc1)N1C[C@@H]2C[C@H](CO)[C@H](CO)[C@@H]2C1
InChIInChI=1S/C24H28N4O3/c29-13-19-8-18-11-28(12-20(18)21(19)14-30)24(31)17-9-22-23(25-10-17)27(15-26-22)7-6-16-4-2-1-3-5-16/h1-5,9-10,15,18-21,29-30H,6-8,11-14H2/t18-,19+,20+,21-/m0/s1
InChIKeyOEKLQTZCZDOYNE-BQJUDKOJSA-N
XLogP1.98
TPSA91.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(3aR,4R,5S,6aR)-4,5-bis(hydroxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[3-(2-phenylethyl)imidazo[4,5-b]pyridin-6-yl]methanone with MolForge

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

Launch Full Analysis

Related Compounds

[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-[3-(2-phenylethyl)imidazo[4,5-b]pyridin-6-yl]methanone
CID 176506365
[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-[3-(2-phenylethyl)imidazo[4,5-b]pyridin-6-yl]methanone
CID 176504399
N-[(1R,3R)-3-(hydroxymethyl)cyclohexyl]-3-(2-phenylethyl)imidazo[4,5-b]pyridine-6-carboxamide
CID 176500416
N-[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-3-(2-phenylethyl)imidazo[4,5-b]pyridine-6-carboxamide
CID 176500082
2-methyl-8-[3-(2-phenylethyl)imidazo[4,5-b]pyridine-6-carbonyl]-2,8-diazaspiro[4.5]decan-3-one
CID 176503516
9-methyl-2-[3-(2-phenylethyl)imidazo[4,5-b]pyridine-6-carbonyl]-6-oxa-2,9-diazaspiro[4.5]decan-8-one
CID 176504094
(3-methylimidazo[4,5-b]pyridin-6-yl)-(3-phenylpyrrolidin-1-yl)methanone
CID 154860646
(3-benzylimidazo[4,5-b]pyridin-6-yl)-[(1R,5S)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 176501949
N-(azepan-4-yl)-3-(2-phenylethyl)imidazo[4,5-b]pyridine-6-carboxamide
CID 176505475
8a-ethyl-7-[3-(2-phenylethyl)imidazo[4,5-b]pyridine-6-carbonyl]-1,5,6,8-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one
CID 176506766
N-(oxolan-3-yl)-3-(2-phenylethyl)imidazo[4,5-b]pyridine-6-carboxamide
CID 175641497
(3-cyclopentylimidazo[4,5-b]pyridin-6-yl)-[(1R,5S,6R)-6-hydroxy-3-azabicyclo[3.2.0]heptan-3-yl]methanone
CID 176506230

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,5S,6aR)-4,5-bis(hydroxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[3-(2-phenylethyl)imidazo[4,5-b]pyridin-6-yl]methanone?
The IUPAC name of [(3aR,4R,5S,6aR)-4,5-bis(hydroxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[3-(2-phenylethyl)imidazo[4,5-b]pyridin-6-yl]methanone (CID 176505777) is [(3aR,4R,5S,6aR)-4,5-bis(hydroxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[3-(2-phenylethyl)imidazo[4,5-b]pyridin-6-yl]methanone.
What is the SMILES notation for [(3aR,4R,5S,6aR)-4,5-bis(hydroxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[3-(2-phenylethyl)imidazo[4,5-b]pyridin-6-yl]methanone?
The canonical SMILES for [(3aR,4R,5S,6aR)-4,5-bis(hydroxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[3-(2-phenylethyl)imidazo[4,5-b]pyridin-6-yl]methanone is O=C(c1cnc2c(c1)ncn2CCc1ccccc1)N1C[C@@H]2C[C@H](CO)[C@H](CO)[C@@H]2C1.
What is the InChIKey of [(3aR,4R,5S,6aR)-4,5-bis(hydroxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[3-(2-phenylethyl)imidazo[4,5-b]pyridin-6-yl]methanone?
The InChIKey is OEKLQTZCZDOYNE-BQJUDKOJSA-N. The full InChI is InChI=1S/C24H28N4O3/c29-13-19-8-18-11-28(12-20(18)21(19)14-30)24(31)17-9-22-23(25-10-17)27(15-26-22)7-6-16-4-2-1-3-5-16/h1-5,9-10,15,18-21,29-30H,6-8,11-14H2/t18-,19+,20+,21-/m0/s1.
What are the key properties of [(3aR,4R,5S,6aR)-4,5-bis(hydroxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[3-(2-phenylethyl)imidazo[4,5-b]pyridin-6-yl]methanone?
[(3aR,4R,5S,6aR)-4,5-bis(hydroxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[3-(2-phenylethyl)imidazo[4,5-b]pyridin-6-yl]methanone has a molecular weight of 420.51 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,5S,6aR)-4,5-bis(hydroxymethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[3-(2-phenylethyl)imidazo[4,5-b]pyridin-6-yl]methanone is sourced from PubChem (CID 176505777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).