6-[(2,5-dichlorophenyl)methyl]-2,3,4,4a,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-5-one

C14H16Cl2N2O — CID 103195679

IUPAC6-[(2,5-dichlorophenyl)methyl]-2,3,4,4a,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-5-one
SMILESO=C1C2CCCNC2CN1Cc1cc(Cl)ccc1Cl
InChIInChI=1S/C14H16Cl2N2O/c15-10-3-4-12(16)9(6-10)7-18-8-13-11(14(18)19)2-1-5-17-13/h3-4,6,11,13,17H,1-2,5,7-8H2
InChIKeyNIVBEPLLGMQOJV-UHFFFAOYSA-N
MW299.20 g/mol
LogP2.70
Rot. Bonds2

About 6-[(2,5-dichlorophenyl)methyl]-2,3,4,4a,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-5-one

6-[(2,5-dichlorophenyl)methyl]-2,3,4,4a,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 103195679) has the molecular formula C14H16Cl2N2O and a molecular weight of 299.20 g/mol. Its IUPAC name is 6-[(2,5-dichlorophenyl)methyl]-2,3,4,4a,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name6-[(2,5-dichlorophenyl)methyl]-2,3,4,4a,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID103195679
Molecular FormulaC14H16Cl2N2O
Molecular Weight299.20 g/mol
Exact Mass298.06
IUPAC Name6-[(2,5-dichlorophenyl)methyl]-2,3,4,4a,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-5-one
SMILESO=C1C2CCCNC2CN1Cc1cc(Cl)ccc1Cl
InChIInChI=1S/C14H16Cl2N2O/c15-10-3-4-12(16)9(6-10)7-18-8-13-11(14(18)19)2-1-5-17-13/h3-4,6,11,13,17H,1-2,5,7-8H2
InChIKeyNIVBEPLLGMQOJV-UHFFFAOYSA-N
XLogP2.70
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.20
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 6-[(2,5-dichlorophenyl)methyl]-2,3,4,4a,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-5-one with MolForge

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Related Compounds

3-chloro-4-[(5-oxo-2,3,4,4a,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-6-yl)methyl]benzamide
CID 103195913
2-[(5-oxo-2,3,4,4a,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-6-yl)methyl]benzonitrile
CID 103195728
6-[(3-methoxyphenyl)methyl]-2,3,4,4a,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-5-one
CID 103195894
1-[(2,4-dichlorophenyl)methyl]-3-methyl-1,4-diazepan-2-one
CID 63258906
6-(2-propan-2-yloxyethyl)-2,3,4,4a,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-5-one
CID 103195974
1-(2,5-dichlorophenyl)sulfonyl-4-pyrrolidin-2-ylpiperidine
CID 120714118
1-[(2-chloro-5-fluorophenyl)methyl]-3-pyrrolidin-2-ylpiperidine
CID 102616953
1-[(2-bromo-5-chlorophenyl)methyl]-3-pyrrolidin-2-ylpiperidine
CID 66156264
1-[(2,5-dichlorophenyl)methyl]-2,2,5-trimethylpiperazine
CID 65317746
6-(4-methoxybutyl)-2,3,4,4a,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-5-one
CID 103195752
1-[(2-bromo-5-chlorophenyl)methyl]-2-pyrrolidin-2-ylpyrrolidine
CID 66157263
(4aS,7aS)-6-[(4-chloro-2-methylphenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 113467503

Frequently Asked Questions

What is the IUPAC name of 6-[(2,5-dichlorophenyl)methyl]-2,3,4,4a,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 6-[(2,5-dichlorophenyl)methyl]-2,3,4,4a,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-5-one (CID 103195679) is 6-[(2,5-dichlorophenyl)methyl]-2,3,4,4a,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 6-[(2,5-dichlorophenyl)methyl]-2,3,4,4a,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 6-[(2,5-dichlorophenyl)methyl]-2,3,4,4a,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-5-one is O=C1C2CCCNC2CN1Cc1cc(Cl)ccc1Cl.
What is the InChIKey of 6-[(2,5-dichlorophenyl)methyl]-2,3,4,4a,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is NIVBEPLLGMQOJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2N2O/c15-10-3-4-12(16)9(6-10)7-18-8-13-11(14(18)19)2-1-5-17-13/h3-4,6,11,13,17H,1-2,5,7-8H2.
What are the key properties of 6-[(2,5-dichlorophenyl)methyl]-2,3,4,4a,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-5-one?
6-[(2,5-dichlorophenyl)methyl]-2,3,4,4a,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 299.20 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,5-dichlorophenyl)methyl]-2,3,4,4a,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 103195679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).