2-acetamido-1-cyano-N-(2-methylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide

C18H18N4O2 — CID 51042535

IUPAC2-acetamido-1-cyano-N-(2-methylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide
SMILESCC(=O)Nc1c(C#N)c2n(c1C(=O)Nc1ccccc1C)CCC2
InChIInChI=1S/C18H18N4O2/c1-11-6-3-4-7-14(11)21-18(24)17-16(20-12(2)23)13(10-19)15-8-5-9-22(15)17/h3-4,6-7H,5,8-9H2,1-2H3,(H,20,23)(H,21,24)
InChIKeyNJTGYULFFORKOT-UHFFFAOYSA-N
MW322.37 g/mol
LogP2.83
Rot. Bonds3

About 2-acetamido-1-cyano-N-(2-methylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide

2-acetamido-1-cyano-N-(2-methylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide (PubChem CID 51042535) has the molecular formula C18H18N4O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is 2-acetamido-1-cyano-N-(2-methylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide.

Molecular Properties

Compound Name2-acetamido-1-cyano-N-(2-methylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide
PubChem CID51042535
Molecular FormulaC18H18N4O2
Molecular Weight322.37 g/mol
Exact Mass322.14
IUPAC Name2-acetamido-1-cyano-N-(2-methylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide
SMILESCC(=O)Nc1c(C#N)c2n(c1C(=O)Nc1ccccc1C)CCC2
InChIInChI=1S/C18H18N4O2/c1-11-6-3-4-7-14(11)21-18(24)17-16(20-12(2)23)13(10-19)15-8-5-9-22(15)17/h3-4,6-7H,5,8-9H2,1-2H3,(H,20,23)(H,21,24)
InChIKeyNJTGYULFFORKOT-UHFFFAOYSA-N
XLogP2.83
TPSA86.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-1-cyano-N-(2-methylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The IUPAC name of 2-acetamido-1-cyano-N-(2-methylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide (CID 51042535) is 2-acetamido-1-cyano-N-(2-methylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide.
What is the SMILES notation for 2-acetamido-1-cyano-N-(2-methylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The canonical SMILES for 2-acetamido-1-cyano-N-(2-methylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide is CC(=O)Nc1c(C#N)c2n(c1C(=O)Nc1ccccc1C)CCC2.
What is the InChIKey of 2-acetamido-1-cyano-N-(2-methylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The InChIKey is NJTGYULFFORKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2/c1-11-6-3-4-7-14(11)21-18(24)17-16(20-12(2)23)13(10-19)15-8-5-9-22(15)17/h3-4,6-7H,5,8-9H2,1-2H3,(H,20,23)(H,21,24).
What are the key properties of 2-acetamido-1-cyano-N-(2-methylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
2-acetamido-1-cyano-N-(2-methylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide has a molecular weight of 322.37 g/mol, XLogP of 2.83, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-1-cyano-N-(2-methylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide is sourced from PubChem (CID 51042535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).