N-(4-chlorophenyl)-1-cyano-2-[2-[4-(2-methylpropyl)phenyl]propanoylamino]-6,7-dihydro-5H-pyrrolizine-3-carboxamide

C28H29ClN4O2 — CID 45112545

IUPACN-(4-chlorophenyl)-1-cyano-2-[2-[4-(2-methylpropyl)phenyl]propanoylamino]-6,7-dihydro-5H-pyrrolizine-3-carboxamide
SMILESCC(C)Cc1ccc(C(C)C(=O)Nc2c(C#N)c3n(c2C(=O)Nc2ccc(Cl)cc2)CCC3)cc1
InChIInChI=1S/C28H29ClN4O2/c1-17(2)15-19-6-8-20(9-7-19)18(3)27(34)32-25-23(16-30)24-5-4-14-33(24)26(25)28(35)31-22-12-10-21(29)11-13-22/h6-13,17-18H,4-5,14-15H2,1-3H3,(H,31,35)(H,32,34)
InChIKeyQLBJAGVFAJNROV-UHFFFAOYSA-N
MW489.02 g/mol
LogP6.15
Rot. Bonds7

About N-(4-chlorophenyl)-1-cyano-2-[2-[4-(2-methylpropyl)phenyl]propanoylamino]-6,7-dihydro-5H-pyrrolizine-3-carboxamide

N-(4-chlorophenyl)-1-cyano-2-[2-[4-(2-methylpropyl)phenyl]propanoylamino]-6,7-dihydro-5H-pyrrolizine-3-carboxamide (PubChem CID 45112545) has the molecular formula C28H29ClN4O2 and a molecular weight of 489.02 g/mol. Its IUPAC name is N-(4-chlorophenyl)-1-cyano-2-[2-[4-(2-methylpropyl)phenyl]propanoylamino]-6,7-dihydro-5H-pyrrolizine-3-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-1-cyano-2-[2-[4-(2-methylpropyl)phenyl]propanoylamino]-6,7-dihydro-5H-pyrrolizine-3-carboxamide
PubChem CID45112545
Molecular FormulaC28H29ClN4O2
Molecular Weight489.02 g/mol
Exact Mass488.20
IUPAC NameN-(4-chlorophenyl)-1-cyano-2-[2-[4-(2-methylpropyl)phenyl]propanoylamino]-6,7-dihydro-5H-pyrrolizine-3-carboxamide
SMILESCC(C)Cc1ccc(C(C)C(=O)Nc2c(C#N)c3n(c2C(=O)Nc2ccc(Cl)cc2)CCC3)cc1
InChIInChI=1S/C28H29ClN4O2/c1-17(2)15-19-6-8-20(9-7-19)18(3)27(34)32-25-23(16-30)24-5-4-14-33(24)26(25)28(35)31-22-12-10-21(29)11-13-22/h6-13,17-18H,4-5,14-15H2,1-3H3,(H,31,35)(H,32,34)
InChIKeyQLBJAGVFAJNROV-UHFFFAOYSA-N
XLogP6.15
TPSA86.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.02
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-(4-chlorophenyl)-1-cyano-2-[2-[4-(2-methylpropyl)phenyl]propanoylamino]-6,7-dihydro-5H-pyrrolizine-3-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-(4-chlorophenyl)-1-cyano-2-[2-[4-(2-methylpropyl)phenyl]propanoylamino]-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-1-cyano-2-[2-[4-(2-methylpropyl)phenyl]propanoylamino]-6,7-dihydro-5H-pyrrolizine-3-carboxamide (CID 45112545) is N-(4-chlorophenyl)-1-cyano-2-[2-[4-(2-methylpropyl)phenyl]propanoylamino]-6,7-dihydro-5H-pyrrolizine-3-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-1-cyano-2-[2-[4-(2-methylpropyl)phenyl]propanoylamino]-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-1-cyano-2-[2-[4-(2-methylpropyl)phenyl]propanoylamino]-6,7-dihydro-5H-pyrrolizine-3-carboxamide is CC(C)Cc1ccc(C(C)C(=O)Nc2c(C#N)c3n(c2C(=O)Nc2ccc(Cl)cc2)CCC3)cc1.
What is the InChIKey of N-(4-chlorophenyl)-1-cyano-2-[2-[4-(2-methylpropyl)phenyl]propanoylamino]-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The InChIKey is QLBJAGVFAJNROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN4O2/c1-17(2)15-19-6-8-20(9-7-19)18(3)27(34)32-25-23(16-30)24-5-4-14-33(24)26(25)28(35)31-22-12-10-21(29)11-13-22/h6-13,17-18H,4-5,14-15H2,1-3H3,(H,31,35)(H,32,34).
What are the key properties of N-(4-chlorophenyl)-1-cyano-2-[2-[4-(2-methylpropyl)phenyl]propanoylamino]-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
N-(4-chlorophenyl)-1-cyano-2-[2-[4-(2-methylpropyl)phenyl]propanoylamino]-6,7-dihydro-5H-pyrrolizine-3-carboxamide has a molecular weight of 489.02 g/mol, XLogP of 6.15, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-1-cyano-2-[2-[4-(2-methylpropyl)phenyl]propanoylamino]-6,7-dihydro-5H-pyrrolizine-3-carboxamide is sourced from PubChem (CID 45112545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).