[(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

C21H23N5O2 — CID 176506365

IUPAC[(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
SMILESO=C(c1cnc2c(c1)ncn2CCc1ccccc1)N1C[C@@H]2NCCO[C@H]2C1
InChIInChI=1S/C21H23N5O2/c27-21(26-12-18-19(13-26)28-9-7-22-18)16-10-17-20(23-11-16)25(14-24-17)8-6-15-4-2-1-3-5-15/h1-5,10-11,14,18-19,22H,6-9,12-13H2/t18-,19-/m0/s1
InChIKeyXKCVUQGYXFSWMR-OALUTQOASA-N
MW377.45 g/mol
LogP1.49
Rot. Bonds4

About [(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

[(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 (PubChem CID 176506365) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID176506365
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC Name[(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
SMILESO=C(c1cnc2c(c1)ncn2CCc1ccccc1)N1C[C@@H]2NCCO[C@H]2C1
InChIInChI=1S/C21H23N5O2/c27-21(26-12-18-19(13-26)28-9-7-22-18)16-10-17-20(23-11-16)25(14-24-17)8-6-15-4-2-1-3-5-15/h1-5,10-11,14,18-19,22H,6-9,12-13H2/t18-,19-/m0/s1
InChIKeyXKCVUQGYXFSWMR-OALUTQOASA-N
XLogP1.49
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(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 with MolForge

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Related Compounds

[(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
[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-(5,6,7,8-tetrahydroquinolin-3-yl)methanone
CID 122562869
[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-(oxolan-3-yl)-3-(2-phenylethyl)imidazo[4,5-b]pyridine-6-carboxamide
CID 175641497
N-(azepan-4-yl)-3-(2-phenylethyl)imidazo[4,5-b]pyridine-6-carboxamide
CID 176505475
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
N-(oxan-3-ylmethyl)-3-(2-phenylethyl)imidazo[4,5-b]pyridine-6-carboxamide
CID 176504304
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
4-[1-(3-benzylimidazo[4,5-b]pyridine-6-carbonyl)piperidin-4-yl]-1H-pyridin-2-one
CID 176506848
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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is O=C(c1cnc2c(c1)ncn2CCc1ccccc1)N1C[C@@H]2NCCO[C@H]2C1.
What is the InChIKey of [(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?
The InChIKey is XKCVUQGYXFSWMR-OALUTQOASA-N. The full InChI is InChI=1S/C21H23N5O2/c27-21(26-12-18-19(13-26)28-9-7-22-18)16-10-17-20(23-11-16)25(14-24-17)8-6-15-4-2-1-3-5-15/h1-5,10-11,14,18-19,22H,6-9,12-13H2/t18-,19-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 377.45 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 176506365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).