3-chloro-4-[(5-oxo-2,3,4,4a,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-6-yl)methyl]benzamide

C15H18ClN3O2 — CID 103195913

IUPAC3-chloro-4-[(5-oxo-2,3,4,4a,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-6-yl)methyl]benzamide
SMILESNC(=O)c1ccc(CN2CC3NCCCC3C2=O)c(Cl)c1
InChIInChI=1S/C15H18ClN3O2/c16-12-6-9(14(17)20)3-4-10(12)7-19-8-13-11(15(19)21)2-1-5-18-13/h3-4,6,11,13,18H,1-2,5,7-8H2,(H2,17,20)
InChIKeyQYDOJQJDRYBNLO-UHFFFAOYSA-N
MW307.78 g/mol
LogP1.15
Rot. Bonds3

About 3-chloro-4-[(5-oxo-2,3,4,4a,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-6-yl)methyl]benzamide

3-chloro-4-[(5-oxo-2,3,4,4a,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-6-yl)methyl]benzamide (PubChem CID 103195913) has the molecular formula C15H18ClN3O2 and a molecular weight of 307.78 g/mol. Its IUPAC name is 3-chloro-4-[(5-oxo-2,3,4,4a,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-6-yl)methyl]benzamide.

Molecular Properties

Compound Name3-chloro-4-[(5-oxo-2,3,4,4a,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-6-yl)methyl]benzamide
PubChem CID103195913
Molecular FormulaC15H18ClN3O2
Molecular Weight307.78 g/mol
Exact Mass307.11
IUPAC Name3-chloro-4-[(5-oxo-2,3,4,4a,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-6-yl)methyl]benzamide
SMILESNC(=O)c1ccc(CN2CC3NCCCC3C2=O)c(Cl)c1
InChIInChI=1S/C15H18ClN3O2/c16-12-6-9(14(17)20)3-4-10(12)7-19-8-13-11(15(19)21)2-1-5-18-13/h3-4,6,11,13,18H,1-2,5,7-8H2,(H2,17,20)
InChIKeyQYDOJQJDRYBNLO-UHFFFAOYSA-N
XLogP1.15
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-chloro-4-[(5-oxo-2,3,4,4a,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-6-yl)methyl]benzamide with MolForge

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Related Compounds

6-[(2,5-dichlorophenyl)methyl]-2,3,4,4a,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-5-one
CID 103195679
2-[(5-oxo-2,3,4,4a,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-6-yl)methyl]benzonitrile
CID 103195728
3-chloro-4-[(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)methyl]benzamide
CID 102669720
3-chloro-4-[(3-piperazin-1-ylazetidin-1-yl)methyl]benzamide
CID 102669284
3-chloro-4-[(2,6-dimethylpiperazin-1-yl)methyl]benzamide
CID 102669228
4-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-3-chlorobenzamide
CID 103577160
3-fluoro-4-[(2-pyrrolidin-2-ylpyrrolidin-1-yl)methyl]benzamide
CID 62274944
3-chloro-4-[[(2-hydroxycyclohexyl)amino]methyl]benzamide
CID 102664438
3-chloro-4-[(thian-4-ylamino)methyl]benzamide
CID 102665132
3-chloro-4-(piperidin-4-yloxymethyl)benzamide
CID 102668830
3-chloro-4-(3-methylpiperazin-1-yl)benzamide
CID 65449432
4-[(4-amino-2-methylpiperidin-1-yl)methyl]-3-chlorobenzamide
CID 102669340

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(5-oxo-2,3,4,4a,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-6-yl)methyl]benzamide?
The IUPAC name of 3-chloro-4-[(5-oxo-2,3,4,4a,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-6-yl)methyl]benzamide (CID 103195913) is 3-chloro-4-[(5-oxo-2,3,4,4a,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-6-yl)methyl]benzamide.
What is the SMILES notation for 3-chloro-4-[(5-oxo-2,3,4,4a,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-6-yl)methyl]benzamide?
The canonical SMILES for 3-chloro-4-[(5-oxo-2,3,4,4a,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-6-yl)methyl]benzamide is NC(=O)c1ccc(CN2CC3NCCCC3C2=O)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[(5-oxo-2,3,4,4a,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-6-yl)methyl]benzamide?
The InChIKey is QYDOJQJDRYBNLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O2/c16-12-6-9(14(17)20)3-4-10(12)7-19-8-13-11(15(19)21)2-1-5-18-13/h3-4,6,11,13,18H,1-2,5,7-8H2,(H2,17,20).
What are the key properties of 3-chloro-4-[(5-oxo-2,3,4,4a,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-6-yl)methyl]benzamide?
3-chloro-4-[(5-oxo-2,3,4,4a,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-6-yl)methyl]benzamide has a molecular weight of 307.78 g/mol, XLogP of 1.15, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(5-oxo-2,3,4,4a,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-6-yl)methyl]benzamide is sourced from PubChem (CID 103195913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).