(4aS,8aR)-1-(1-methylpiperidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline

C15H28N2 — CID 100898605

IUPAC(4aS,8aR)-1-(1-methylpiperidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESCN1CCC(N2CCC[C@@H]3CCCC[C@H]32)CC1
InChIInChI=1S/C15H28N2/c1-16-11-8-14(9-12-16)17-10-4-6-13-5-2-3-7-15(13)17/h13-15H,2-12H2,1H3/t13-,15+/m0/s1
InChIKeyMGESHONGICXGSQ-DZGCQCFKSA-N
MW236.40 g/mol
LogP2.74
Rot. Bonds1

About (4aS,8aR)-1-(1-methylpiperidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline

(4aS,8aR)-1-(1-methylpiperidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (PubChem CID 100898605) has the molecular formula C15H28N2 and a molecular weight of 236.40 g/mol. Its IUPAC name is (4aS,8aR)-1-(1-methylpiperidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.

Molecular Properties

Compound Name(4aS,8aR)-1-(1-methylpiperidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
PubChem CID100898605
Molecular FormulaC15H28N2
Molecular Weight236.40 g/mol
Exact Mass236.23
IUPAC Name(4aS,8aR)-1-(1-methylpiperidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESCN1CCC(N2CCC[C@@H]3CCCC[C@H]32)CC1
InChIInChI=1S/C15H28N2/c1-16-11-8-14(9-12-16)17-10-4-6-13-5-2-3-7-15(13)17/h13-15H,2-12H2,1H3/t13-,15+/m0/s1
InChIKeyMGESHONGICXGSQ-DZGCQCFKSA-N
XLogP2.74
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.40
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4aS,8aR)-1-(1-methylpiperidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline with MolForge

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Related Compounds

(1R,8aR)-1-cyclohexyl-2-(1-methylpiperidin-4-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 124757728
2,3,3a,4,4a,5,6,7,8,8a-decahydro-1H-pyrrolo[1,2-a]indole
CID 57050908
4-(1-cyclopentylpyrrolidin-2-yl)piperidine
CID 66274294
3-cyclohexyl-1,2,3,5,6,7,8,8a-octahydroindolizine;hydrochloride
CID 23325361
4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)cyclohexan-1-one
CID 114762248
5-(2-cyclopentylpyrrolidin-1-yl)-2-methylpiperidine
CID 63155886
3-(2-cyclopentylpyrrolidin-1-yl)cyclopentan-1-ol
CID 79644193
(4aR)-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 143862293
(4aR,8aR)-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 642630
(3aR,7aR)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole
CID 59880463
1-(5-methylpiperidin-3-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 113296904
3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]cyclohexan-1-ol
CID 102727888

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-1-(1-methylpiperidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The IUPAC name of (4aS,8aR)-1-(1-methylpiperidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (CID 100898605) is (4aS,8aR)-1-(1-methylpiperidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.
What is the SMILES notation for (4aS,8aR)-1-(1-methylpiperidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The canonical SMILES for (4aS,8aR)-1-(1-methylpiperidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is CN1CCC(N2CCC[C@@H]3CCCC[C@H]32)CC1.
What is the InChIKey of (4aS,8aR)-1-(1-methylpiperidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The InChIKey is MGESHONGICXGSQ-DZGCQCFKSA-N. The full InChI is InChI=1S/C15H28N2/c1-16-11-8-14(9-12-16)17-10-4-6-13-5-2-3-7-15(13)17/h13-15H,2-12H2,1H3/t13-,15+/m0/s1.
What are the key properties of (4aS,8aR)-1-(1-methylpiperidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
(4aS,8aR)-1-(1-methylpiperidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline has a molecular weight of 236.40 g/mol, XLogP of 2.74, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-1-(1-methylpiperidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is sourced from PubChem (CID 100898605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).