N-[4-[1-(dimethylamino)cyclobutyl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-1H-imidazole-2-carboxamide

C27H33N5O — CID 58993765

IUPACN-[4-[1-(dimethylamino)cyclobutyl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-1H-imidazole-2-carboxamide
SMILES[C-]#[N+]c1cnc(C(=O)Nc2ccc(C3(N(C)C)CCC3)cc2C2=CCC3(CCCC3)CC2)[nH]1
InChIInChI=1S/C27H33N5O/c1-28-23-18-29-24(31-23)25(33)30-22-8-7-20(27(32(2)3)13-6-14-27)17-21(22)19-9-15-26(16-10-19)11-4-5-12-26/h7-9,17-18H,4-6,10-16H2,2-3H3,(H,29,31)(H,30,33)
InChIKeyYTSALHUWTBXDNP-UHFFFAOYSA-N
MW443.60 g/mol
LogP6.28
Rot. Bonds5

About N-[4-[1-(dimethylamino)cyclobutyl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-1H-imidazole-2-carboxamide

N-[4-[1-(dimethylamino)cyclobutyl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-1H-imidazole-2-carboxamide (PubChem CID 58993765) has the molecular formula C27H33N5O and a molecular weight of 443.60 g/mol. Its IUPAC name is N-[4-[1-(dimethylamino)cyclobutyl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-1H-imidazole-2-carboxamide.

Molecular Properties

Compound NameN-[4-[1-(dimethylamino)cyclobutyl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-1H-imidazole-2-carboxamide
PubChem CID58993765
Molecular FormulaC27H33N5O
Molecular Weight443.60 g/mol
Exact Mass443.27
IUPAC NameN-[4-[1-(dimethylamino)cyclobutyl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-1H-imidazole-2-carboxamide
SMILES[C-]#[N+]c1cnc(C(=O)Nc2ccc(C3(N(C)C)CCC3)cc2C2=CCC3(CCCC3)CC2)[nH]1
InChIInChI=1S/C27H33N5O/c1-28-23-18-29-24(31-23)25(33)30-22-8-7-20(27(32(2)3)13-6-14-27)17-21(22)19-9-15-26(16-10-19)11-4-5-12-26/h7-9,17-18H,4-6,10-16H2,2-3H3,(H,29,31)(H,30,33)
InChIKeyYTSALHUWTBXDNP-UHFFFAOYSA-N
XLogP6.28
TPSA65.38 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.60
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Cyano-N-(2-Cyclohex-1-En-1-Yl-4-Piperidin-4-Ylphenyl)-1h-Imidazole-2-Carboxamide
CID 11696478
Jnj-28312141
CID 44551653
5-cyano-N-[2-(4-methylcyclohexen-1-yl)-4-piperidin-4-ylphenyl]-1H-imidazole-2-carboxamide
CID 11555179
N-[4-[1-(3-amino-3-methylbutanoyl)piperidin-4-yl]-2-(cyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide
CID 11642786
5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-[2-[2-hydroxyethyl(methyl)amino]acetyl]piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide
CID 11664409
4-cyano-N-(2-(1-cyclohexen-1-yl)-4-(1-((dimethylamino)acetyl)-4-piperidinyl)phenyl)-1H-imidazole-2-carboxamide
CID 11676971
4-cyano-N-(2-cyclohexenyl-4-(1,3-dimethyl-2-oxohexahydropyrimidin-5-yl)phenyl)-1H-imidazole-2-carboxamide
CID 24783102
4-cyano-N-(4-(2-(cyanoimino)-1,3-dimethylhexahydropyrimidin-5-yl)-2-(4,4-dimethylcyclohex-1-enyl)phenyl)-1H-imidazole-2-carboxamide
CID 24783104
4-cyano-N-(2-cycloheptenyl-4-(1,3-dimethyl-2-oxohexahydropyrimidin-5-yl)phenyl)-1H-imidazole-2-carboxamide
CID 24783356
4-cyano-N-(4-(1,3-dimethyl-2-oxohexahydropyrimidin-5-yl)-2-(4,4-dimethylcyclohex-1-enyl)phenyl)-1H-imidazole-2-carboxamide
CID 24783357
4-cyano-N-(2-(4,4-dimethylcyclohex-1-enyl)-4-(2,6-dioxopiperidin-4-yl)phenyl)-1H-imidazole-2-carboxamide
CID 24783358
4-cyano-1H-imidazole-2-carboxylic acid {2-(4,4-dimethyl-cyclohex-1-enyl)-4-[1-(2-methoxy-ethylamino)-1-methyl-ethyl]-phenyl}-amide
CID 24874883

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(dimethylamino)cyclobutyl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-1H-imidazole-2-carboxamide?
The IUPAC name of N-[4-[1-(dimethylamino)cyclobutyl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-1H-imidazole-2-carboxamide (CID 58993765) is N-[4-[1-(dimethylamino)cyclobutyl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-1H-imidazole-2-carboxamide.
What is the SMILES notation for N-[4-[1-(dimethylamino)cyclobutyl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-1H-imidazole-2-carboxamide?
The canonical SMILES for N-[4-[1-(dimethylamino)cyclobutyl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-1H-imidazole-2-carboxamide is [C-]#[N+]c1cnc(C(=O)Nc2ccc(C3(N(C)C)CCC3)cc2C2=CCC3(CCCC3)CC2)[nH]1.
What is the InChIKey of N-[4-[1-(dimethylamino)cyclobutyl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-1H-imidazole-2-carboxamide?
The InChIKey is YTSALHUWTBXDNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O/c1-28-23-18-29-24(31-23)25(33)30-22-8-7-20(27(32(2)3)13-6-14-27)17-21(22)19-9-15-26(16-10-19)11-4-5-12-26/h7-9,17-18H,4-6,10-16H2,2-3H3,(H,29,31)(H,30,33).
What are the key properties of N-[4-[1-(dimethylamino)cyclobutyl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-1H-imidazole-2-carboxamide?
N-[4-[1-(dimethylamino)cyclobutyl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-1H-imidazole-2-carboxamide has a molecular weight of 443.60 g/mol, XLogP of 6.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(dimethylamino)cyclobutyl]-2-spiro[4.5]dec-8-en-8-ylphenyl]-5-isocyano-1H-imidazole-2-carboxamide is sourced from PubChem (CID 58993765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).