1-[7a-phenyl-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-2-ethoxyethanone

C23H29N3O2 — CID 134071620

IUPAC1-[7a-phenyl-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-2-ethoxyethanone
SMILESCCOCC(=O)N1CCC2(c3ccccc3)CN(Cc3cccnc3)CC2C1
InChIInChI=1S/C23H29N3O2/c1-2-28-17-22(27)26-12-10-23(20-8-4-3-5-9-20)18-25(15-21(23)16-26)14-19-7-6-11-24-13-19/h3-9,11,13,21H,2,10,12,14-18H2,1H3
InChIKeyMTMZQYBAFAOXLW-UHFFFAOYSA-N
MW379.50 g/mol
LogP2.72
Rot. Bonds6

About 1-[7a-phenyl-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-2-ethoxyethanone

1-[7a-phenyl-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-2-ethoxyethanone (PubChem CID 134071620) has the molecular formula C23H29N3O2 and a molecular weight of 379.50 g/mol. Its IUPAC name is 1-[7a-phenyl-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-2-ethoxyethanone.

Molecular Properties

Compound Name1-[7a-phenyl-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-2-ethoxyethanone
PubChem CID134071620
Molecular FormulaC23H29N3O2
Molecular Weight379.50 g/mol
Exact Mass379.23
IUPAC Name1-[7a-phenyl-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-2-ethoxyethanone
SMILESCCOCC(=O)N1CCC2(c3ccccc3)CN(Cc3cccnc3)CC2C1
InChIInChI=1S/C23H29N3O2/c1-2-28-17-22(27)26-12-10-23(20-8-4-3-5-9-20)18-25(15-21(23)16-26)14-19-7-6-11-24-13-19/h3-9,11,13,21H,2,10,12,14-18H2,1H3
InChIKeyMTMZQYBAFAOXLW-UHFFFAOYSA-N
XLogP2.72
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[7a-phenyl-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-2-ethoxyethanone with MolForge

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Related Compounds

8-(2-ethoxyacetyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one
CID 98896665
1-[(4aS,8aS)-4a-hydroxy-7-(pyridin-3-ylmethyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methylsulfanylethanone
CID 72880211
2-methoxy-1-[4-(methoxymethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone
CID 133135692
2-phenylmethoxy-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 70721631
4-benzyl-3-ethyl-1-(2-pyridin-3-yloxyacetyl)-1,4-diazepan-5-one
CID 56874579
2-(2-methoxyethoxy)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
CID 103606916
2-(2-ethoxyphenoxy)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
CID 134045109
[(4S,9aS)-2-benzyl-4-methyl-8-(pyridin-3-ylmethyl)-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-4-yl]methanol
CID 124877798
1-[3-ethyl-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pyrrolidin-1-yl]-2-methoxyethanone
CID 110876658
1-[(4R,4aR,7aR)-4-methoxy-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-ethoxyethanone
CID 133141405
4-benzyl-3-ethyl-1-(pyridin-3-ylmethyl)-1,4-diazepan-5-one
CID 56875104
2-methoxy-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
CID 46684654

Frequently Asked Questions

What is the IUPAC name of 1-[7a-phenyl-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-2-ethoxyethanone?
The IUPAC name of 1-[7a-phenyl-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-2-ethoxyethanone (CID 134071620) is 1-[7a-phenyl-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-2-ethoxyethanone.
What is the SMILES notation for 1-[7a-phenyl-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-2-ethoxyethanone?
The canonical SMILES for 1-[7a-phenyl-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-2-ethoxyethanone is CCOCC(=O)N1CCC2(c3ccccc3)CN(Cc3cccnc3)CC2C1.
What is the InChIKey of 1-[7a-phenyl-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-2-ethoxyethanone?
The InChIKey is MTMZQYBAFAOXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O2/c1-2-28-17-22(27)26-12-10-23(20-8-4-3-5-9-20)18-25(15-21(23)16-26)14-19-7-6-11-24-13-19/h3-9,11,13,21H,2,10,12,14-18H2,1H3.
What are the key properties of 1-[7a-phenyl-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-2-ethoxyethanone?
1-[7a-phenyl-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-2-ethoxyethanone has a molecular weight of 379.50 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7a-phenyl-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-2-ethoxyethanone is sourced from PubChem (CID 134071620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).