N-[3-[5-[(E)-1-chloropent-1-enyl]-6-methyl-3-pyridinyl]phenyl]-1-prop-2-enoylpyrrolidine-2-carboxamide

C25H28ClN3O2 — CID 139541501

IUPACN-[3-[5-[(E)-1-chloropent-1-enyl]-6-methyl-3-pyridinyl]phenyl]-1-prop-2-enoylpyrrolidine-2-carboxamide
SMILESC=CC(=O)N1CCCC1C(=O)Nc1cccc(-c2cnc(C)c(/C(Cl)=C\CCC)c2)c1
InChIInChI=1S/C25H28ClN3O2/c1-4-6-11-22(26)21-15-19(16-27-17(21)3)18-9-7-10-20(14-18)28-25(31)23-12-8-13-29(23)24(30)5-2/h5,7,9-11,14-16,23H,2,4,6,8,12-13H2,1,3H3,(H,28,31)/b22-11+
InChIKeyIFUKKBLHBCKQMO-SSDVNMTOSA-N
MW437.97 g/mol
LogP5.55
Rot. Bonds7

About N-[3-[5-[(E)-1-chloropent-1-enyl]-6-methyl-3-pyridinyl]phenyl]-1-prop-2-enoylpyrrolidine-2-carboxamide

N-[3-[5-[(E)-1-chloropent-1-enyl]-6-methyl-3-pyridinyl]phenyl]-1-prop-2-enoylpyrrolidine-2-carboxamide (PubChem CID 139541501) has the molecular formula C25H28ClN3O2 and a molecular weight of 437.97 g/mol. Its IUPAC name is N-[3-[5-[(E)-1-chloropent-1-enyl]-6-methyl-3-pyridinyl]phenyl]-1-prop-2-enoylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[5-[(E)-1-chloropent-1-enyl]-6-methyl-3-pyridinyl]phenyl]-1-prop-2-enoylpyrrolidine-2-carboxamide
PubChem CID139541501
Molecular FormulaC25H28ClN3O2
Molecular Weight437.97 g/mol
Exact Mass437.19
IUPAC NameN-[3-[5-[(E)-1-chloropent-1-enyl]-6-methyl-3-pyridinyl]phenyl]-1-prop-2-enoylpyrrolidine-2-carboxamide
SMILESC=CC(=O)N1CCCC1C(=O)Nc1cccc(-c2cnc(C)c(/C(Cl)=C\CCC)c2)c1
InChIInChI=1S/C25H28ClN3O2/c1-4-6-11-22(26)21-15-19(16-27-17(21)3)18-9-7-10-20(14-18)28-25(31)23-12-8-13-29(23)24(30)5-2/h5,7,9-11,14-16,23H,2,4,6,8,12-13H2,1,3H3,(H,28,31)/b22-11+
InChIKeyIFUKKBLHBCKQMO-SSDVNMTOSA-N
XLogP5.55
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.97
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[(E)-1-chloropent-1-enyl]-6-methyl-3-pyridinyl]phenyl]-1-prop-2-enoylpyrrolidine-2-carboxamide?
The IUPAC name of N-[3-[5-[(E)-1-chloropent-1-enyl]-6-methyl-3-pyridinyl]phenyl]-1-prop-2-enoylpyrrolidine-2-carboxamide (CID 139541501) is N-[3-[5-[(E)-1-chloropent-1-enyl]-6-methyl-3-pyridinyl]phenyl]-1-prop-2-enoylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-[3-[5-[(E)-1-chloropent-1-enyl]-6-methyl-3-pyridinyl]phenyl]-1-prop-2-enoylpyrrolidine-2-carboxamide?
The canonical SMILES for N-[3-[5-[(E)-1-chloropent-1-enyl]-6-methyl-3-pyridinyl]phenyl]-1-prop-2-enoylpyrrolidine-2-carboxamide is C=CC(=O)N1CCCC1C(=O)Nc1cccc(-c2cnc(C)c(/C(Cl)=C\CCC)c2)c1.
What is the InChIKey of N-[3-[5-[(E)-1-chloropent-1-enyl]-6-methyl-3-pyridinyl]phenyl]-1-prop-2-enoylpyrrolidine-2-carboxamide?
The InChIKey is IFUKKBLHBCKQMO-SSDVNMTOSA-N. The full InChI is InChI=1S/C25H28ClN3O2/c1-4-6-11-22(26)21-15-19(16-27-17(21)3)18-9-7-10-20(14-18)28-25(31)23-12-8-13-29(23)24(30)5-2/h5,7,9-11,14-16,23H,2,4,6,8,12-13H2,1,3H3,(H,28,31)/b22-11+.
What are the key properties of N-[3-[5-[(E)-1-chloropent-1-enyl]-6-methyl-3-pyridinyl]phenyl]-1-prop-2-enoylpyrrolidine-2-carboxamide?
N-[3-[5-[(E)-1-chloropent-1-enyl]-6-methyl-3-pyridinyl]phenyl]-1-prop-2-enoylpyrrolidine-2-carboxamide has a molecular weight of 437.97 g/mol, XLogP of 5.55, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[(E)-1-chloropent-1-enyl]-6-methyl-3-pyridinyl]phenyl]-1-prop-2-enoylpyrrolidine-2-carboxamide is sourced from PubChem (CID 139541501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).