1-cyano-2-[(4-methoxyphenyl)methylideneamino]-N-(4-methylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide

C24H22N4O2 — CID 45112438

IUPAC1-cyano-2-[(4-methoxyphenyl)methylideneamino]-N-(4-methylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide
SMILESCOc1ccc(/C=N/c2c(C#N)c3n(c2C(=O)Nc2ccc(C)cc2)CCC3)cc1
InChIInChI=1S/C24H22N4O2/c1-16-5-9-18(10-6-16)27-24(29)23-22(20(14-25)21-4-3-13-28(21)23)26-15-17-7-11-19(30-2)12-8-17/h5-12,15H,3-4,13H2,1-2H3,(H,27,29)/b26-15+
InChIKeyRILGKXMOHNBIGT-CVKSISIWSA-N
MW398.47 g/mol
LogP4.63
Rot. Bonds5

About 1-cyano-2-[(4-methoxyphenyl)methylideneamino]-N-(4-methylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide

1-cyano-2-[(4-methoxyphenyl)methylideneamino]-N-(4-methylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide (PubChem CID 45112438) has the molecular formula C24H22N4O2 and a molecular weight of 398.47 g/mol. Its IUPAC name is 1-cyano-2-[(4-methoxyphenyl)methylideneamino]-N-(4-methylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide.

Molecular Properties

Compound Name1-cyano-2-[(4-methoxyphenyl)methylideneamino]-N-(4-methylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide
PubChem CID45112438
Molecular FormulaC24H22N4O2
Molecular Weight398.47 g/mol
Exact Mass398.17
IUPAC Name1-cyano-2-[(4-methoxyphenyl)methylideneamino]-N-(4-methylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide
SMILESCOc1ccc(/C=N/c2c(C#N)c3n(c2C(=O)Nc2ccc(C)cc2)CCC3)cc1
InChIInChI=1S/C24H22N4O2/c1-16-5-9-18(10-6-16)27-24(29)23-22(20(14-25)21-4-3-13-28(21)23)26-15-17-7-11-19(30-2)12-8-17/h5-12,15H,3-4,13H2,1-2H3,(H,27,29)/b26-15+
InChIKeyRILGKXMOHNBIGT-CVKSISIWSA-N
XLogP4.63
TPSA79.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-bromophenyl)-1-cyano-2-[(4-hydroxyphenyl)methylideneamino]-6,7-dihydro-5H-pyrrolizine-3-carboxamide
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CID 155531595
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1-(4-cyanophenyl)-3-[(4-methoxyphenyl)methylideneamino]thiourea
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1-(4-methoxyphenyl)sulfonyl-N-(4-methylphenyl)-3,6-dihydro-2H-pyridine-4-carboxamide
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(E)-3-[5-[(4-methylphenyl)carbamoyl]-1-oxo-2,7,8,9-tetrahydropyrimido[5,4-a]pyrrolizin-3-yl]prop-2-enoic acid
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Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-[(4-methoxyphenyl)methylideneamino]-N-(4-methylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The IUPAC name of 1-cyano-2-[(4-methoxyphenyl)methylideneamino]-N-(4-methylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide (CID 45112438) is 1-cyano-2-[(4-methoxyphenyl)methylideneamino]-N-(4-methylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide.
What is the SMILES notation for 1-cyano-2-[(4-methoxyphenyl)methylideneamino]-N-(4-methylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The canonical SMILES for 1-cyano-2-[(4-methoxyphenyl)methylideneamino]-N-(4-methylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide is COc1ccc(/C=N/c2c(C#N)c3n(c2C(=O)Nc2ccc(C)cc2)CCC3)cc1.
What is the InChIKey of 1-cyano-2-[(4-methoxyphenyl)methylideneamino]-N-(4-methylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The InChIKey is RILGKXMOHNBIGT-CVKSISIWSA-N. The full InChI is InChI=1S/C24H22N4O2/c1-16-5-9-18(10-6-16)27-24(29)23-22(20(14-25)21-4-3-13-28(21)23)26-15-17-7-11-19(30-2)12-8-17/h5-12,15H,3-4,13H2,1-2H3,(H,27,29)/b26-15+.
What are the key properties of 1-cyano-2-[(4-methoxyphenyl)methylideneamino]-N-(4-methylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
1-cyano-2-[(4-methoxyphenyl)methylideneamino]-N-(4-methylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide has a molecular weight of 398.47 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-[(4-methoxyphenyl)methylideneamino]-N-(4-methylphenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide is sourced from PubChem (CID 45112438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).