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

C14H16Cl2N2O — CID 102679214

IUPAC2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(3,4-dichlorophenyl)methanone
SMILESO=C(c1ccc(Cl)c(Cl)c1)N1CCCC2CNCC21
InChIInChI=1S/C14H16Cl2N2O/c15-11-4-3-9(6-12(11)16)14(19)18-5-1-2-10-7-17-8-13(10)18/h3-4,6,10,13,17H,1-2,5,7-8H2
InChIKeyUXPQCQWCUNVNAZ-UHFFFAOYSA-N
MW299.20 g/mol
LogP2.82
Rot. Bonds1

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

2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(3,4-dichlorophenyl)methanone (PubChem CID 102679214) has the molecular formula C14H16Cl2N2O and a molecular weight of 299.20 g/mol. Its IUPAC name is 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(3,4-dichlorophenyl)methanone.

Molecular Properties

Compound Name2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(3,4-dichlorophenyl)methanone
PubChem CID102679214
Molecular FormulaC14H16Cl2N2O
Molecular Weight299.20 g/mol
Exact Mass298.06
IUPAC Name2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(3,4-dichlorophenyl)methanone
SMILESO=C(c1ccc(Cl)c(Cl)c1)N1CCCC2CNCC21
InChIInChI=1S/C14H16Cl2N2O/c15-11-4-3-9(6-12(11)16)14(19)18-5-1-2-10-7-17-8-13(10)18/h3-4,6,10,13,17H,1-2,5,7-8H2
InChIKeyUXPQCQWCUNVNAZ-UHFFFAOYSA-N
XLogP2.82
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.20
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(3-chloro-4-fluorophenyl)methanone
CID 82879068
2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(5-bromo-2-chlorophenyl)methanone
CID 102679300
2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(4-bromo-3-methylphenyl)methanone
CID 102679430
3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carbonyl)benzamide
CID 102679149
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(4-chlorophenyl)methanone
CID 43594709
2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(3,4,5-trifluorophenyl)methanone
CID 102679028
2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl(furan-3-yl)methanone
CID 68603982
[(4aR,8S,8aS)-8-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(3,4-dichlorophenyl)methanone
CID 54244034
2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(3-methyl-4-nitrophenyl)methanone
CID 102679498
2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl(1H-pyrazol-4-yl)methanone
CID 102679170
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(3-chloro-4-hydroxyphenyl)methanone
CID 43422703
(2S)-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxylic acid
CID 822734

Frequently Asked Questions

What is the IUPAC name of 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(3,4-dichlorophenyl)methanone?
The IUPAC name of 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(3,4-dichlorophenyl)methanone (CID 102679214) is 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(3,4-dichlorophenyl)methanone.
What is the SMILES notation for 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(3,4-dichlorophenyl)methanone?
The canonical SMILES for 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(3,4-dichlorophenyl)methanone is O=C(c1ccc(Cl)c(Cl)c1)N1CCCC2CNCC21.
What is the InChIKey of 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(3,4-dichlorophenyl)methanone?
The InChIKey is UXPQCQWCUNVNAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2N2O/c15-11-4-3-9(6-12(11)16)14(19)18-5-1-2-10-7-17-8-13(10)18/h3-4,6,10,13,17H,1-2,5,7-8H2.
What are the key properties of 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(3,4-dichlorophenyl)methanone?
2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(3,4-dichlorophenyl)methanone has a molecular weight of 299.20 g/mol, XLogP of 2.82, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(3,4-dichlorophenyl)methanone is sourced from PubChem (CID 102679214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).