N-(2,4-dichlorophenyl)-N-ethyl-2-oxo-3,4,4a,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridine-6-carboxamide

C16H19Cl2N3O2 — CID 167786234

IUPACN-(2,4-dichlorophenyl)-N-ethyl-2-oxo-3,4,4a,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridine-6-carboxamide
SMILESCCN(C(=O)N1CC2CCC(=O)NC2C1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H19Cl2N3O2/c1-2-21(14-5-4-11(17)7-12(14)18)16(23)20-8-10-3-6-15(22)19-13(10)9-20/h4-5,7,10,13H,2-3,6,8-9H2,1H3,(H,19,22)
InChIKeyBTFQBDQDKVTGJE-UHFFFAOYSA-N
MW356.25 g/mol
LogP3.15
Rot. Bonds2

About N-(2,4-dichlorophenyl)-N-ethyl-2-oxo-3,4,4a,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridine-6-carboxamide

N-(2,4-dichlorophenyl)-N-ethyl-2-oxo-3,4,4a,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridine-6-carboxamide (PubChem CID 167786234) has the molecular formula C16H19Cl2N3O2 and a molecular weight of 356.25 g/mol. Its IUPAC name is N-(2,4-dichlorophenyl)-N-ethyl-2-oxo-3,4,4a,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridine-6-carboxamide.

Molecular Properties

Compound NameN-(2,4-dichlorophenyl)-N-ethyl-2-oxo-3,4,4a,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridine-6-carboxamide
PubChem CID167786234
Molecular FormulaC16H19Cl2N3O2
Molecular Weight356.25 g/mol
Exact Mass355.09
IUPAC NameN-(2,4-dichlorophenyl)-N-ethyl-2-oxo-3,4,4a,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridine-6-carboxamide
SMILESCCN(C(=O)N1CC2CCC(=O)NC2C1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H19Cl2N3O2/c1-2-21(14-5-4-11(17)7-12(14)18)16(23)20-8-10-3-6-15(22)19-13(10)9-20/h4-5,7,10,13H,2-3,6,8-9H2,1H3,(H,19,22)
InChIKeyBTFQBDQDKVTGJE-UHFFFAOYSA-N
XLogP3.15
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.25
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-dichlorophenyl)-N-ethyl-2-oxo-3,4,4a,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridine-6-carboxamide?
The IUPAC name of N-(2,4-dichlorophenyl)-N-ethyl-2-oxo-3,4,4a,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridine-6-carboxamide (CID 167786234) is N-(2,4-dichlorophenyl)-N-ethyl-2-oxo-3,4,4a,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridine-6-carboxamide.
What is the SMILES notation for N-(2,4-dichlorophenyl)-N-ethyl-2-oxo-3,4,4a,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridine-6-carboxamide?
The canonical SMILES for N-(2,4-dichlorophenyl)-N-ethyl-2-oxo-3,4,4a,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridine-6-carboxamide is CCN(C(=O)N1CC2CCC(=O)NC2C1)c1ccc(Cl)cc1Cl.
What is the InChIKey of N-(2,4-dichlorophenyl)-N-ethyl-2-oxo-3,4,4a,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridine-6-carboxamide?
The InChIKey is BTFQBDQDKVTGJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Cl2N3O2/c1-2-21(14-5-4-11(17)7-12(14)18)16(23)20-8-10-3-6-15(22)19-13(10)9-20/h4-5,7,10,13H,2-3,6,8-9H2,1H3,(H,19,22).
What are the key properties of N-(2,4-dichlorophenyl)-N-ethyl-2-oxo-3,4,4a,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridine-6-carboxamide?
N-(2,4-dichlorophenyl)-N-ethyl-2-oxo-3,4,4a,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridine-6-carboxamide has a molecular weight of 356.25 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dichlorophenyl)-N-ethyl-2-oxo-3,4,4a,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridine-6-carboxamide is sourced from PubChem (CID 167786234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).