N-[2-(cyclohexen-1-yl)ethyl]-6-[(2-methyl-1H-imidazol-5-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide

C21H32N4O — CID 45173842

IUPACN-[2-(cyclohexen-1-yl)ethyl]-6-[(2-methyl-1H-imidazol-5-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide
SMILESCc1ncc(CN2CCC3(CC2)CC3C(=O)NCCC2=CCCCC2)[nH]1
InChIInChI=1S/C21H32N4O/c1-16-23-14-18(24-16)15-25-11-8-21(9-12-25)13-19(21)20(26)22-10-7-17-5-3-2-4-6-17/h5,14,19H,2-4,6-13,15H2,1H3,(H,22,26)(H,23,24)
InChIKeyBCOBDLLLBJTYAR-UHFFFAOYSA-N
MW356.51 g/mol
LogP3.33
Rot. Bonds6

About N-[2-(cyclohexen-1-yl)ethyl]-6-[(2-methyl-1H-imidazol-5-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide

N-[2-(cyclohexen-1-yl)ethyl]-6-[(2-methyl-1H-imidazol-5-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 45173842) has the molecular formula C21H32N4O and a molecular weight of 356.51 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-6-[(2-methyl-1H-imidazol-5-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-6-[(2-methyl-1H-imidazol-5-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide
PubChem CID45173842
Molecular FormulaC21H32N4O
Molecular Weight356.51 g/mol
Exact Mass356.26
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-6-[(2-methyl-1H-imidazol-5-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide
SMILESCc1ncc(CN2CCC3(CC2)CC3C(=O)NCCC2=CCCCC2)[nH]1
InChIInChI=1S/C21H32N4O/c1-16-23-14-18(24-16)15-25-11-8-21(9-12-25)13-19(21)20(26)22-10-7-17-5-3-2-4-6-17/h5,14,19H,2-4,6-13,15H2,1H3,(H,22,26)(H,23,24)
InChIKeyBCOBDLLLBJTYAR-UHFFFAOYSA-N
XLogP3.33
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-6-[(2-methyl-1H-imidazol-5-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-6-[(2-methyl-1H-imidazol-5-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide (CID 45173842) is N-[2-(cyclohexen-1-yl)ethyl]-6-[(2-methyl-1H-imidazol-5-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-6-[(2-methyl-1H-imidazol-5-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-6-[(2-methyl-1H-imidazol-5-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide is Cc1ncc(CN2CCC3(CC2)CC3C(=O)NCCC2=CCCCC2)[nH]1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-6-[(2-methyl-1H-imidazol-5-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide?
The InChIKey is BCOBDLLLBJTYAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O/c1-16-23-14-18(24-16)15-25-11-8-21(9-12-25)13-19(21)20(26)22-10-7-17-5-3-2-4-6-17/h5,14,19H,2-4,6-13,15H2,1H3,(H,22,26)(H,23,24).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-6-[(2-methyl-1H-imidazol-5-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide?
N-[2-(cyclohexen-1-yl)ethyl]-6-[(2-methyl-1H-imidazol-5-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 356.51 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-6-[(2-methyl-1H-imidazol-5-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 45173842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).