N-[2-(cyclohexen-1-yl)ethyl]-6-(2-methylquinoline-4-carbonyl)-6-azaspiro[2.5]octane-2-carboxamide

C27H33N3O2 — CID 45198979

IUPACN-[2-(cyclohexen-1-yl)ethyl]-6-(2-methylquinoline-4-carbonyl)-6-azaspiro[2.5]octane-2-carboxamide
SMILESCc1cc(C(=O)N2CCC3(CC2)CC3C(=O)NCCC2=CCCCC2)c2ccccc2n1
InChIInChI=1S/C27H33N3O2/c1-19-17-22(21-9-5-6-10-24(21)29-19)26(32)30-15-12-27(13-16-30)18-23(27)25(31)28-14-11-20-7-3-2-4-8-20/h5-7,9-10,17,23H,2-4,8,11-16,18H2,1H3,(H,28,31)
InChIKeyXFSHIVJXWSIEHB-UHFFFAOYSA-N
MW431.58 g/mol
LogP4.79
Rot. Bonds5

About N-[2-(cyclohexen-1-yl)ethyl]-6-(2-methylquinoline-4-carbonyl)-6-azaspiro[2.5]octane-2-carboxamide

N-[2-(cyclohexen-1-yl)ethyl]-6-(2-methylquinoline-4-carbonyl)-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 45198979) has the molecular formula C27H33N3O2 and a molecular weight of 431.58 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-6-(2-methylquinoline-4-carbonyl)-6-azaspiro[2.5]octane-2-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-6-(2-methylquinoline-4-carbonyl)-6-azaspiro[2.5]octane-2-carboxamide
PubChem CID45198979
Molecular FormulaC27H33N3O2
Molecular Weight431.58 g/mol
Exact Mass431.26
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-6-(2-methylquinoline-4-carbonyl)-6-azaspiro[2.5]octane-2-carboxamide
SMILESCc1cc(C(=O)N2CCC3(CC2)CC3C(=O)NCCC2=CCCCC2)c2ccccc2n1
InChIInChI=1S/C27H33N3O2/c1-19-17-22(21-9-5-6-10-24(21)29-19)26(32)30-15-12-27(13-16-30)18-23(27)25(31)28-14-11-20-7-3-2-4-8-20/h5-7,9-10,17,23H,2-4,8,11-16,18H2,1H3,(H,28,31)
InChIKeyXFSHIVJXWSIEHB-UHFFFAOYSA-N
XLogP4.79
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[2-(cyclohexen-1-yl)ethyl]-6-(2-methylquinoline-4-carbonyl)-6-azaspiro[2.5]octane-2-carboxamide with MolForge

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Related Compounds

N-[2-(cyclohexen-1-yl)ethyl]-6-(3-phenylprop-2-ynoyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 45200060
(2R)-N-[2-(cyclohexen-1-yl)ethyl]-6-(4-fluorobenzoyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 42501310
(2S)-N-[2-(cyclohexen-1-yl)ethyl]-6-(4-fluorobenzoyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 42501309
6-[3-(1H-benzimidazol-2-yl)propanoyl]-N-[2-(cyclohexen-1-yl)ethyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 45210638
[2-[2-(cyclohexen-1-yl)ethylamino]quinolin-4-yl]-morpholin-4-ylmethanone
CID 75402193
N-[2-(cyclohexen-1-yl)ethyl]-6-[(E)-3-phenylprop-2-enyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 45171503
N-[2-(cyclohexen-1-yl)ethyl]-N'-(2-methylquinolin-4-yl)oxamide
CID 18588781
6-(2,1,3-benzothiadiazol-5-ylmethyl)-N-[2-(cyclohexen-1-yl)ethyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 45226153
N-[2-(cyclohexen-1-yl)ethyl]-6-[(5-ethylfuran-2-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 126462412
(2S)-N-[2-(cyclohexen-1-yl)ethyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 26345003
6-(2-phenylquinoline-4-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 120514628
(4-methylpiperazin-1-yl)-(2-methylquinolin-4-yl)methanone
CID 60634828

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-6-(2-methylquinoline-4-carbonyl)-6-azaspiro[2.5]octane-2-carboxamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-6-(2-methylquinoline-4-carbonyl)-6-azaspiro[2.5]octane-2-carboxamide (CID 45198979) is N-[2-(cyclohexen-1-yl)ethyl]-6-(2-methylquinoline-4-carbonyl)-6-azaspiro[2.5]octane-2-carboxamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-6-(2-methylquinoline-4-carbonyl)-6-azaspiro[2.5]octane-2-carboxamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-6-(2-methylquinoline-4-carbonyl)-6-azaspiro[2.5]octane-2-carboxamide is Cc1cc(C(=O)N2CCC3(CC2)CC3C(=O)NCCC2=CCCCC2)c2ccccc2n1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-6-(2-methylquinoline-4-carbonyl)-6-azaspiro[2.5]octane-2-carboxamide?
The InChIKey is XFSHIVJXWSIEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O2/c1-19-17-22(21-9-5-6-10-24(21)29-19)26(32)30-15-12-27(13-16-30)18-23(27)25(31)28-14-11-20-7-3-2-4-8-20/h5-7,9-10,17,23H,2-4,8,11-16,18H2,1H3,(H,28,31).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-6-(2-methylquinoline-4-carbonyl)-6-azaspiro[2.5]octane-2-carboxamide?
N-[2-(cyclohexen-1-yl)ethyl]-6-(2-methylquinoline-4-carbonyl)-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 431.58 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 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-methylquinoline-4-carbonyl)-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 45198979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).