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

C24H28N4O2 — CID 176500082

IUPACN-[(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
SMILESCN(C(=O)c1cnc2c(c1)ncn2CCc1ccccc1)C1C[C@H]2CC(O)C[C@H]2C1
InChIInChI=1S/C24H28N4O2/c1-27(20-9-17-11-21(29)12-18(17)10-20)24(30)19-13-22-23(25-14-19)28(15-26-22)8-7-16-5-3-2-4-6-16/h2-6,13-15,17-18,20-21,29H,7-12H2,1H3/t17-,18+,20?,21?
InChIKeyNTKGVKYWQZRYBV-FWGXRIOKSA-N
MW404.51 g/mol
LogP3.30
Rot. Bonds5

About 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

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 (PubChem CID 176500082) has the molecular formula C24H28N4O2 and a molecular weight of 404.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID176500082
Molecular FormulaC24H28N4O2
Molecular Weight404.51 g/mol
Exact Mass404.22
IUPAC NameN-[(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
SMILESCN(C(=O)c1cnc2c(c1)ncn2CCc1ccccc1)C1C[C@H]2CC(O)C[C@H]2C1
InChIInChI=1S/C24H28N4O2/c1-27(20-9-17-11-21(29)12-18(17)10-20)24(30)19-13-22-23(25-14-19)28(15-26-22)8-7-16-5-3-2-4-6-16/h2-6,13-15,17-18,20-21,29H,7-12H2,1H3/t17-,18+,20?,21?
InChIKeyNTKGVKYWQZRYBV-FWGXRIOKSA-N
XLogP3.30
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(2-phenylethyl)imidazo[4,5-b]pyridine-6-carboxamide
CID 176506197
N-[[1-(2-methoxyethyl)piperidin-3-yl]methyl]-N-methyl-3-(2-phenylethyl)imidazo[4,5-b]pyridine-6-carboxamide
CID 176500918
N-methyl-N-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)imidazo[4,5-b]pyridine-6-carboxamide
CID 175642076
[(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
3-benzyl-N-(3-hydroxycyclobutyl)imidazo[4,5-b]pyridine-6-carboxamide
CID 176506320
N-(oxolan-3-yl)-3-(2-phenylethyl)imidazo[4,5-b]pyridine-6-carboxamide
CID 175641497
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-(2-phenylethyl)imidazo[4,5-b]pyridine-6-carboxamide
CID 176506792
[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-(oxan-3-ylmethyl)-3-(2-phenylethyl)imidazo[4,5-b]pyridine-6-carboxamide
CID 176504304
N-(azepan-4-yl)-3-(2-phenylethyl)imidazo[4,5-b]pyridine-6-carboxamide
CID 176505475
[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C(=O)c1cnc2c(c1)ncn2CCc1ccccc1)C1C[C@H]2CC(O)C[C@H]2C1.
What is the InChIKey of 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?
The InChIKey is NTKGVKYWQZRYBV-FWGXRIOKSA-N. The full InChI is InChI=1S/C24H28N4O2/c1-27(20-9-17-11-21(29)12-18(17)10-20)24(30)19-13-22-23(25-14-19)28(15-26-22)8-7-16-5-3-2-4-6-16/h2-6,13-15,17-18,20-21,29H,7-12H2,1H3/t17-,18+,20?,21?.
What are the key properties of 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?
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 has a molecular weight of 404.51 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176500082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).