[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)cyclohexyl]-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone

C26H42N2O2 — CID 60596758

IUPAC[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)cyclohexyl]-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone
SMILESO=C(C1CCCC(C(=O)N2CCCC3CCCCC32)C1)N1CCCC2CCCCC21
InChIInChI=1S/C26H42N2O2/c29-25(27-16-6-12-19-8-1-3-14-23(19)27)21-10-5-11-22(18-21)26(30)28-17-7-13-20-9-2-4-15-24(20)28/h19-24H,1-18H2
InChIKeyUJOQOBKPOYXIFJ-UHFFFAOYSA-N
MW414.63 g/mol
LogP5.16
Rot. Bonds2

About [3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)cyclohexyl]-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone

[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)cyclohexyl]-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone (PubChem CID 60596758) has the molecular formula C26H42N2O2 and a molecular weight of 414.63 g/mol. Its IUPAC name is [3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)cyclohexyl]-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone.

Molecular Properties

Compound Name[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)cyclohexyl]-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone
PubChem CID60596758
Molecular FormulaC26H42N2O2
Molecular Weight414.63 g/mol
Exact Mass414.32
IUPAC Name[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)cyclohexyl]-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone
SMILESO=C(C1CCCC(C(=O)N2CCCC3CCCCC32)C1)N1CCCC2CCCCC21
InChIInChI=1S/C26H42N2O2/c29-25(27-16-6-12-19-8-1-3-14-23(19)27)21-10-5-11-22(18-21)26(30)28-17-7-13-20-9-2-4-15-24(20)28/h19-24H,1-18H2
InChIKeyUJOQOBKPOYXIFJ-UHFFFAOYSA-N
XLogP5.16
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.63
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)cyclohexyl]-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone with MolForge

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Related Compounds

cyclobutyl-(2-cyclopentylpyrrolidin-1-yl)methanone
CID 110871989
(3-aminocyclohexyl)-(2-cyclopentylpyrrolidin-1-yl)methanone
CID 62777355
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(3-aminocyclohexyl)methanone;hydrochloride
CID 119686901
cyclobutyl-(2-cyclopropylpyrrolidin-1-yl)methanone
CID 110871814
(3-aminocyclohexyl)-(2-cyclobutylpyrrolidin-1-yl)methanone
CID 119765726
[(1S,3R)-3-aminocyclopentyl]-[(2R)-2-cyclopentylpyrrolidin-1-yl]methanone
CID 124678579
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(3-aminocyclopentyl)methanone
CID 102726153
cyclopropyl-(2-cyclopropylpyrrolidin-1-yl)methanone
CID 110871757
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(3-amino-4-methylcyclohexyl)methanone
CID 62781711
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[(2S,4S)-2-methylpiperidin-4-yl]methanone
CID 120617962
[4-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)cyclohexyl]-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)methanone
CID 171722445
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-piperidin-3-ylmethanone
CID 102726290

Frequently Asked Questions

What is the IUPAC name of [3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)cyclohexyl]-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone?
The IUPAC name of [3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)cyclohexyl]-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone (CID 60596758) is [3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)cyclohexyl]-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone.
What is the SMILES notation for [3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)cyclohexyl]-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone?
The canonical SMILES for [3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)cyclohexyl]-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone is O=C(C1CCCC(C(=O)N2CCCC3CCCCC32)C1)N1CCCC2CCCCC21.
What is the InChIKey of [3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)cyclohexyl]-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone?
The InChIKey is UJOQOBKPOYXIFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N2O2/c29-25(27-16-6-12-19-8-1-3-14-23(19)27)21-10-5-11-22(18-21)26(30)28-17-7-13-20-9-2-4-15-24(20)28/h19-24H,1-18H2.
What are the key properties of [3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)cyclohexyl]-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone?
[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)cyclohexyl]-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone has a molecular weight of 414.63 g/mol, XLogP of 5.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)cyclohexyl]-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone is sourced from PubChem (CID 60596758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).