[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(1-phenylcyclopropyl)methanone

C17H22N2O — CID 102679631

IUPAC[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(1-phenylcyclopropyl)methanone
SMILESO=C(N1C[C@@H]2CCCN[C@@H]2C1)C1(c2ccccc2)CC1
InChIInChI=1S/C17H22N2O/c20-16(17(8-9-17)14-6-2-1-3-7-14)19-11-13-5-4-10-18-15(13)12-19/h1-3,6-7,13,15,18H,4-5,8-12H2/t13-,15+/m0/s1
InChIKeyLANYXLIAOHDFNV-DZGCQCFKSA-N
MW270.38 g/mol
LogP1.93
Rot. Bonds2

About [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(1-phenylcyclopropyl)methanone

[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(1-phenylcyclopropyl)methanone (PubChem CID 102679631) has the molecular formula C17H22N2O and a molecular weight of 270.38 g/mol. Its IUPAC name is [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(1-phenylcyclopropyl)methanone.

Molecular Properties

Compound Name[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(1-phenylcyclopropyl)methanone
PubChem CID102679631
Molecular FormulaC17H22N2O
Molecular Weight270.38 g/mol
Exact Mass270.17
IUPAC Name[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(1-phenylcyclopropyl)methanone
SMILESO=C(N1C[C@@H]2CCCN[C@@H]2C1)C1(c2ccccc2)CC1
InChIInChI=1S/C17H22N2O/c20-16(17(8-9-17)14-6-2-1-3-7-14)19-11-13-5-4-10-18-15(13)12-19/h1-3,6-7,13,15,18H,4-5,8-12H2/t13-,15+/m0/s1
InChIKeyLANYXLIAOHDFNV-DZGCQCFKSA-N
XLogP1.93
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(1-phenylcyclopropyl)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

[(3aS,9aR,9bR)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-yl]-(1-phenylcyclopropyl)methanone
CID 98799325
[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(4-phenylpiperidin-4-yl)methanone
CID 107220719
[(3R)-3-methylpiperazin-1-yl]-(1-phenylcyclopropyl)methanone
CID 81426595
1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-(2-hydroxyphenyl)ethanone
CID 102679881
1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(2-iodophenyl)methanone
CID 102680344
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(1-benzothiophen-2-yl)methanone
CID 102679792
(3-chloropyrrolidin-1-yl)-(1-phenylcyclopropyl)methanone
CID 63394917
[(3R)-3-hydroxypyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone
CID 66262419
1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl(furan-2-yl)methanone
CID 68604060
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2-methyloxolan-2-yl)methanone
CID 102679766
1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(2-methylsulfanylphenyl)methanone
CID 102680149
(3aS,6aS)-5-(1-phenylcyclohexanecarbonyl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one
CID 162630294

Frequently Asked Questions

What is the IUPAC name of [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(1-phenylcyclopropyl)methanone?
The IUPAC name of [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(1-phenylcyclopropyl)methanone (CID 102679631) is [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(1-phenylcyclopropyl)methanone.
What is the SMILES notation for [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(1-phenylcyclopropyl)methanone?
The canonical SMILES for [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(1-phenylcyclopropyl)methanone is O=C(N1C[C@@H]2CCCN[C@@H]2C1)C1(c2ccccc2)CC1.
What is the InChIKey of [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(1-phenylcyclopropyl)methanone?
The InChIKey is LANYXLIAOHDFNV-DZGCQCFKSA-N. The full InChI is InChI=1S/C17H22N2O/c20-16(17(8-9-17)14-6-2-1-3-7-14)19-11-13-5-4-10-18-15(13)12-19/h1-3,6-7,13,15,18H,4-5,8-12H2/t13-,15+/m0/s1.
What are the key properties of [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(1-phenylcyclopropyl)methanone?
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(1-phenylcyclopropyl)methanone has a molecular weight of 270.38 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(1-phenylcyclopropyl)methanone is sourced from PubChem (CID 102679631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).