5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-(3-methylphenyl)pyridine-3-carboxamide

C19H22N4O — CID 44517274

IUPAC5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-(3-methylphenyl)pyridine-3-carboxamide
SMILESCc1cccc(NC(=O)c2cncc(N3C[C@H]4CNC[C@H]4C3)c2)c1
InChIInChI=1S/C19H22N4O/c1-13-3-2-4-17(5-13)22-19(24)14-6-18(10-21-7-14)23-11-15-8-20-9-16(15)12-23/h2-7,10,15-16,20H,8-9,11-12H2,1H3,(H,22,24)/t15-,16+
InChIKeyCHTSJDWGPXNYCW-IYBDPMFKSA-N
MW322.41 g/mol
LogP2.30
Rot. Bonds3

About 5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-(3-methylphenyl)pyridine-3-carboxamide

5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-(3-methylphenyl)pyridine-3-carboxamide (PubChem CID 44517274) has the molecular formula C19H22N4O and a molecular weight of 322.41 g/mol. Its IUPAC name is 5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-(3-methylphenyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-(3-methylphenyl)pyridine-3-carboxamide
PubChem CID44517274
Molecular FormulaC19H22N4O
Molecular Weight322.41 g/mol
Exact Mass322.18
IUPAC Name5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-(3-methylphenyl)pyridine-3-carboxamide
SMILESCc1cccc(NC(=O)c2cncc(N3C[C@H]4CNC[C@H]4C3)c2)c1
InChIInChI=1S/C19H22N4O/c1-13-3-2-4-17(5-13)22-19(24)14-6-18(10-21-7-14)23-11-15-8-20-9-16(15)12-23/h2-7,10,15-16,20H,8-9,11-12H2,1H3,(H,22,24)/t15-,16+
InChIKeyCHTSJDWGPXNYCW-IYBDPMFKSA-N
XLogP2.30
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-(3-methylphenyl)pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-(3-methylphenyl)pyridine-3-carboxamide?
The IUPAC name of 5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-(3-methylphenyl)pyridine-3-carboxamide (CID 44517274) is 5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-(3-methylphenyl)pyridine-3-carboxamide.
What is the SMILES notation for 5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-(3-methylphenyl)pyridine-3-carboxamide?
The canonical SMILES for 5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-(3-methylphenyl)pyridine-3-carboxamide is Cc1cccc(NC(=O)c2cncc(N3C[C@H]4CNC[C@H]4C3)c2)c1.
What is the InChIKey of 5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-(3-methylphenyl)pyridine-3-carboxamide?
The InChIKey is CHTSJDWGPXNYCW-IYBDPMFKSA-N. The full InChI is InChI=1S/C19H22N4O/c1-13-3-2-4-17(5-13)22-19(24)14-6-18(10-21-7-14)23-11-15-8-20-9-16(15)12-23/h2-7,10,15-16,20H,8-9,11-12H2,1H3,(H,22,24)/t15-,16+.
What are the key properties of 5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-(3-methylphenyl)pyridine-3-carboxamide?
5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-(3-methylphenyl)pyridine-3-carboxamide has a molecular weight of 322.41 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-(3-methylphenyl)pyridine-3-carboxamide is sourced from PubChem (CID 44517274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).