5-cyano-N-[4-[1-(4-ethylpiperazin-1-yl)ethyl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-1H-imidazole-2-carboxamide

C29H38N6O — CID 71156951

IUPAC5-cyano-N-[4-[1-(4-ethylpiperazin-1-yl)ethyl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-1H-imidazole-2-carboxamide
SMILESCCN1CCN(C(C)c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCC4(CCCC4)CC3)c2)CC1
InChIInChI=1S/C29H38N6O/c1-3-34-14-16-35(17-15-34)21(2)23-6-7-26(33-28(36)27-31-20-24(19-30)32-27)25(18-23)22-8-12-29(13-9-22)10-4-5-11-29/h6-8,18,20-21H,3-5,9-17H2,1-2H3,(H,31,32)(H,33,36)
InChIKeyOWIXEJUIJZCKNX-UHFFFAOYSA-N
MW486.66 g/mol
LogP5.36
Rot. Bonds6

About 5-cyano-N-[4-[1-(4-ethylpiperazin-1-yl)ethyl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-1H-imidazole-2-carboxamide

5-cyano-N-[4-[1-(4-ethylpiperazin-1-yl)ethyl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-1H-imidazole-2-carboxamide (PubChem CID 71156951) has the molecular formula C29H38N6O and a molecular weight of 486.66 g/mol. Its IUPAC name is 5-cyano-N-[4-[1-(4-ethylpiperazin-1-yl)ethyl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-1H-imidazole-2-carboxamide.

Molecular Properties

Compound Name5-cyano-N-[4-[1-(4-ethylpiperazin-1-yl)ethyl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-1H-imidazole-2-carboxamide
PubChem CID71156951
Molecular FormulaC29H38N6O
Molecular Weight486.66 g/mol
Exact Mass486.31
IUPAC Name5-cyano-N-[4-[1-(4-ethylpiperazin-1-yl)ethyl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-1H-imidazole-2-carboxamide
SMILESCCN1CCN(C(C)c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCC4(CCCC4)CC3)c2)CC1
InChIInChI=1S/C29H38N6O/c1-3-34-14-16-35(17-15-34)21(2)23-6-7-26(33-28(36)27-31-20-24(19-30)32-27)25(18-23)22-8-12-29(13-9-22)10-4-5-11-29/h6-8,18,20-21H,3-5,9-17H2,1-2H3,(H,31,32)(H,33,36)
InChIKeyOWIXEJUIJZCKNX-UHFFFAOYSA-N
XLogP5.36
TPSA88.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.66
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[4-[1-(4-ethylpiperazin-1-yl)ethyl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-1H-imidazole-2-carboxamide?
The IUPAC name of 5-cyano-N-[4-[1-(4-ethylpiperazin-1-yl)ethyl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-1H-imidazole-2-carboxamide (CID 71156951) is 5-cyano-N-[4-[1-(4-ethylpiperazin-1-yl)ethyl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-1H-imidazole-2-carboxamide.
What is the SMILES notation for 5-cyano-N-[4-[1-(4-ethylpiperazin-1-yl)ethyl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-1H-imidazole-2-carboxamide?
The canonical SMILES for 5-cyano-N-[4-[1-(4-ethylpiperazin-1-yl)ethyl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-1H-imidazole-2-carboxamide is CCN1CCN(C(C)c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCC4(CCCC4)CC3)c2)CC1.
What is the InChIKey of 5-cyano-N-[4-[1-(4-ethylpiperazin-1-yl)ethyl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-1H-imidazole-2-carboxamide?
The InChIKey is OWIXEJUIJZCKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N6O/c1-3-34-14-16-35(17-15-34)21(2)23-6-7-26(33-28(36)27-31-20-24(19-30)32-27)25(18-23)22-8-12-29(13-9-22)10-4-5-11-29/h6-8,18,20-21H,3-5,9-17H2,1-2H3,(H,31,32)(H,33,36).
What are the key properties of 5-cyano-N-[4-[1-(4-ethylpiperazin-1-yl)ethyl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-1H-imidazole-2-carboxamide?
5-cyano-N-[4-[1-(4-ethylpiperazin-1-yl)ethyl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-1H-imidazole-2-carboxamide has a molecular weight of 486.66 g/mol, XLogP of 5.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[4-[1-(4-ethylpiperazin-1-yl)ethyl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 71156951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).