N-[(3aS,6aR)-5-acetamido-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3,5-dichloropyridine-4-carboxamide

C16H19Cl2N3O2 — CID 166360012

IUPACN-[(3aS,6aR)-5-acetamido-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3,5-dichloropyridine-4-carboxamide
SMILESCC(=O)NC1C[C@@H]2CC(NC(=O)c3c(Cl)cncc3Cl)C[C@@H]2C1
InChIInChI=1S/C16H19Cl2N3O2/c1-8(22)20-11-2-9-4-12(5-10(9)3-11)21-16(23)15-13(17)6-19-7-14(15)18/h6-7,9-12H,2-5H2,1H3,(H,20,22)(H,21,23)/t9-,10+,11?,12?
InChIKeyITHFHZOLANLRCC-ZYANWLCNSA-N
MW356.25 g/mol
LogP2.81
Rot. Bonds3

About N-[(3aS,6aR)-5-acetamido-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3,5-dichloropyridine-4-carboxamide

N-[(3aS,6aR)-5-acetamido-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3,5-dichloropyridine-4-carboxamide (PubChem CID 166360012) has the molecular formula C16H19Cl2N3O2 and a molecular weight of 356.25 g/mol. Its IUPAC name is N-[(3aS,6aR)-5-acetamido-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3,5-dichloropyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(3aS,6aR)-5-acetamido-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3,5-dichloropyridine-4-carboxamide
PubChem CID166360012
Molecular FormulaC16H19Cl2N3O2
Molecular Weight356.25 g/mol
Exact Mass355.09
IUPAC NameN-[(3aS,6aR)-5-acetamido-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3,5-dichloropyridine-4-carboxamide
SMILESCC(=O)NC1C[C@@H]2CC(NC(=O)c3c(Cl)cncc3Cl)C[C@@H]2C1
InChIInChI=1S/C16H19Cl2N3O2/c1-8(22)20-11-2-9-4-12(5-10(9)3-11)21-16(23)15-13(17)6-19-7-14(15)18/h6-7,9-12H,2-5H2,1H3,(H,20,22)(H,21,23)/t9-,10+,11?,12?
InChIKeyITHFHZOLANLRCC-ZYANWLCNSA-N
XLogP2.81
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.25
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[(3aS,6aR)-5-acetamido-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3,5-dichloropyridine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,6aR)-5-acetamido-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3,5-dichloropyridine-4-carboxamide?
The IUPAC name of N-[(3aS,6aR)-5-acetamido-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3,5-dichloropyridine-4-carboxamide (CID 166360012) is N-[(3aS,6aR)-5-acetamido-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3,5-dichloropyridine-4-carboxamide.
What is the SMILES notation for N-[(3aS,6aR)-5-acetamido-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3,5-dichloropyridine-4-carboxamide?
The canonical SMILES for N-[(3aS,6aR)-5-acetamido-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3,5-dichloropyridine-4-carboxamide is CC(=O)NC1C[C@@H]2CC(NC(=O)c3c(Cl)cncc3Cl)C[C@@H]2C1.
What is the InChIKey of N-[(3aS,6aR)-5-acetamido-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3,5-dichloropyridine-4-carboxamide?
The InChIKey is ITHFHZOLANLRCC-ZYANWLCNSA-N. The full InChI is InChI=1S/C16H19Cl2N3O2/c1-8(22)20-11-2-9-4-12(5-10(9)3-11)21-16(23)15-13(17)6-19-7-14(15)18/h6-7,9-12H,2-5H2,1H3,(H,20,22)(H,21,23)/t9-,10+,11?,12?.
What are the key properties of N-[(3aS,6aR)-5-acetamido-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3,5-dichloropyridine-4-carboxamide?
N-[(3aS,6aR)-5-acetamido-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3,5-dichloropyridine-4-carboxamide has a molecular weight of 356.25 g/mol, XLogP of 2.81, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,6aR)-5-acetamido-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3,5-dichloropyridine-4-carboxamide is sourced from PubChem (CID 166360012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).