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

C14H17Cl2N3O — CID 107654343

IUPACN-(3,5-dichlorophenyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxamide
SMILESO=C(Nc1cc(Cl)cc(Cl)c1)N1CCCC2CNCC21
InChIInChI=1S/C14H17Cl2N3O/c15-10-4-11(16)6-12(5-10)18-14(20)19-3-1-2-9-7-17-8-13(9)19/h4-6,9,13,17H,1-3,7-8H2,(H,18,20)
InChIKeyQGEDUGZXJYFQGQ-UHFFFAOYSA-N
MW314.22 g/mol
LogP3.21
Rot. Bonds1

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

N-(3,5-dichlorophenyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxamide (PubChem CID 107654343) has the molecular formula C14H17Cl2N3O and a molecular weight of 314.22 g/mol. Its IUPAC name is N-(3,5-dichlorophenyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxamide.

Molecular Properties

Compound NameN-(3,5-dichlorophenyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxamide
PubChem CID107654343
Molecular FormulaC14H17Cl2N3O
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC NameN-(3,5-dichlorophenyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxamide
SMILESO=C(Nc1cc(Cl)cc(Cl)c1)N1CCCC2CNCC21
InChIInChI=1S/C14H17Cl2N3O/c15-10-4-11(16)6-12(5-10)18-14(20)19-3-1-2-9-7-17-8-13(9)19/h4-6,9,13,17H,1-3,7-8H2,(H,18,20)
InChIKeyQGEDUGZXJYFQGQ-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)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxamide with MolForge

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Related Compounds

(3aS,6aS)-N-(4-chloro-2-fluorophenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxamide;dihydrochloride
CID 154900922
(3aS,6aS)-N-(4-methylphenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxamide
CID 43596677
N-ethyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxamide
CID 102680559
2-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-N-(3-chlorophenyl)acetamide
CID 102681612
1-[(3,5-dichlorophenyl)carbamoyl]piperidine-2-carboxylic acid
CID 61185284
N-tert-butyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxamide
CID 102680557
2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(3,4-dichlorophenyl)methanone
CID 102679214
2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxylic acid
CID 22633033
2-cyano-N-(3,5-dichlorophenyl)piperidine-1-carboxamide
CID 107653464
N-[3-(3-fluorophenyl)phenyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxamide
CID 156607909
2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(5-bromo-2-chlorophenyl)methanone
CID 102679300
methyl 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxylate
CID 89278598

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dichlorophenyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxamide?
The IUPAC name of N-(3,5-dichlorophenyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxamide (CID 107654343) is N-(3,5-dichlorophenyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxamide.
What is the SMILES notation for N-(3,5-dichlorophenyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxamide?
The canonical SMILES for N-(3,5-dichlorophenyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxamide is O=C(Nc1cc(Cl)cc(Cl)c1)N1CCCC2CNCC21.
What is the InChIKey of N-(3,5-dichlorophenyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxamide?
The InChIKey is QGEDUGZXJYFQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2N3O/c15-10-4-11(16)6-12(5-10)18-14(20)19-3-1-2-9-7-17-8-13(9)19/h4-6,9,13,17H,1-3,7-8H2,(H,18,20).
What are the key properties of N-(3,5-dichlorophenyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxamide?
N-(3,5-dichlorophenyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-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)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxamide is sourced from PubChem (CID 107654343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).