N-(3,5-dichlorophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxamide

C14H17Cl2N3O — CID 107654345

IUPACN-(3,5-dichlorophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxamide
SMILESO=C(Nc1cc(Cl)cc(Cl)c1)N1CC2CCCNC2C1
InChIInChI=1S/C14H17Cl2N3O/c15-10-4-11(16)6-12(5-10)18-14(20)19-7-9-2-1-3-17-13(9)8-19/h4-6,9,13,17H,1-3,7-8H2,(H,18,20)
InChIKeyHSAFKRCTXMVNOB-UHFFFAOYSA-N
MW314.22 g/mol
LogP3.21
Rot. Bonds1

About N-(3,5-dichlorophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxamide

N-(3,5-dichlorophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxamide (PubChem CID 107654345) has the molecular formula C14H17Cl2N3O and a molecular weight of 314.22 g/mol. Its IUPAC name is N-(3,5-dichlorophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxamide.

Molecular Properties

Compound NameN-(3,5-dichlorophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxamide
PubChem CID107654345
Molecular FormulaC14H17Cl2N3O
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC NameN-(3,5-dichlorophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxamide
SMILESO=C(Nc1cc(Cl)cc(Cl)c1)N1CC2CCCNC2C1
InChIInChI=1S/C14H17Cl2N3O/c15-10-4-11(16)6-12(5-10)18-14(20)19-7-9-2-1-3-17-13(9)8-19/h4-6,9,13,17H,1-3,7-8H2,(H,18,20)
InChIKeyHSAFKRCTXMVNOB-UHFFFAOYSA-N
XLogP3.21
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze N-(3,5-dichlorophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dichlorophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxamide?
The IUPAC name of N-(3,5-dichlorophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxamide (CID 107654345) is N-(3,5-dichlorophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxamide.
What is the SMILES notation for N-(3,5-dichlorophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxamide?
The canonical SMILES for N-(3,5-dichlorophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxamide is O=C(Nc1cc(Cl)cc(Cl)c1)N1CC2CCCNC2C1.
What is the InChIKey of N-(3,5-dichlorophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxamide?
The InChIKey is HSAFKRCTXMVNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2N3O/c15-10-4-11(16)6-12(5-10)18-14(20)19-7-9-2-1-3-17-13(9)8-19/h4-6,9,13,17H,1-3,7-8H2,(H,18,20).
What are the key properties of N-(3,5-dichlorophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxamide?
N-(3,5-dichlorophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxamide has a molecular weight of 314.22 g/mol, XLogP of 3.21, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dichlorophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxamide is sourced from PubChem (CID 107654345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).