(4aS,5R,7S,8aS)-7-methyl-5-[(1-oxidopiperidin-1-ium-2-yl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline

C16H30N2O — CID 163122234

IUPAC(4aS,5R,7S,8aS)-7-methyl-5-[(1-oxidopiperidin-1-ium-2-yl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline
SMILESC[C@H]1C[C@H](CC2CCCC[NH+]2[O-])[C@@H]2CCCN[C@H]2C1
InChIInChI=1S/C16H30N2O/c1-12-9-13(11-14-5-2-3-8-18(14)19)15-6-4-7-17-16(15)10-12/h12-18H,2-11H2,1H3/t12-,13+,14?,15-,16-/m0/s1
InChIKeyBXGXGDPHYIVNLH-YKUJZXIWSA-N
MW266.43 g/mol
LogP1.73
Rot. Bonds2

About (4aS,5R,7S,8aS)-7-methyl-5-[(1-oxidopiperidin-1-ium-2-yl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline

(4aS,5R,7S,8aS)-7-methyl-5-[(1-oxidopiperidin-1-ium-2-yl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline (PubChem CID 163122234) has the molecular formula C16H30N2O and a molecular weight of 266.43 g/mol. Its IUPAC name is (4aS,5R,7S,8aS)-7-methyl-5-[(1-oxidopiperidin-1-ium-2-yl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline.

Molecular Properties

Compound Name(4aS,5R,7S,8aS)-7-methyl-5-[(1-oxidopiperidin-1-ium-2-yl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline
PubChem CID163122234
Molecular FormulaC16H30N2O
Molecular Weight266.43 g/mol
Exact Mass266.24
IUPAC Name(4aS,5R,7S,8aS)-7-methyl-5-[(1-oxidopiperidin-1-ium-2-yl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline
SMILESC[C@H]1C[C@H](CC2CCCC[NH+]2[O-])[C@@H]2CCCN[C@H]2C1
InChIInChI=1S/C16H30N2O/c1-12-9-13(11-14-5-2-3-8-18(14)19)15-6-4-7-17-16(15)10-12/h12-18H,2-11H2,1H3/t12-,13+,14?,15-,16-/m0/s1
InChIKeyBXGXGDPHYIVNLH-YKUJZXIWSA-N
XLogP1.73
TPSA39.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.43
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (4aS,5R,7S,8aS)-7-methyl-5-[(1-oxidopiperidin-1-ium-2-yl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline with MolForge

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Related Compounds

7-methyl-5-[(1-oxidopiperidin-1-ium-2-yl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline
CID 163122228
7-methyl-5-(piperidin-2-ylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline
CID 3527750
(4aS,5S,7R,8aR)-7-methyl-5-[[(2S)-1-methylpiperidin-2-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline
CID 10061372
1,7-dimethyl-5-(piperidin-2-ylmethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 163026405
(2S)-2-(2-methylcyclopropyl)pyrrolidine
CID 134335415
1,2,3,4,4a,5,5a,6,7,8,8a,8b-dodecahydropentaleno[2,1-b]pyridine
CID 112714334
2-[(3,5-dimethylcyclohexyl)methyl]piperidine
CID 64731136
N-(3-methylcyclopentyl)-2-pyrrolidin-2-ylcyclohexan-1-amine
CID 114543913
1-oxido-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxalin-1-ium
CID 18542535
6-methyl-2-(5-methylcyclononyl)azonane
CID 146602825
(4S,4aS,8aS)-4,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline
CID 102173535
N-(2-methylcyclopropyl)-2-piperidin-2-ylcyclopentan-1-amine
CID 79544805

Frequently Asked Questions

What is the IUPAC name of (4aS,5R,7S,8aS)-7-methyl-5-[(1-oxidopiperidin-1-ium-2-yl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline?
The IUPAC name of (4aS,5R,7S,8aS)-7-methyl-5-[(1-oxidopiperidin-1-ium-2-yl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline (CID 163122234) is (4aS,5R,7S,8aS)-7-methyl-5-[(1-oxidopiperidin-1-ium-2-yl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline.
What is the SMILES notation for (4aS,5R,7S,8aS)-7-methyl-5-[(1-oxidopiperidin-1-ium-2-yl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline?
The canonical SMILES for (4aS,5R,7S,8aS)-7-methyl-5-[(1-oxidopiperidin-1-ium-2-yl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline is C[C@H]1C[C@H](CC2CCCC[NH+]2[O-])[C@@H]2CCCN[C@H]2C1.
What is the InChIKey of (4aS,5R,7S,8aS)-7-methyl-5-[(1-oxidopiperidin-1-ium-2-yl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline?
The InChIKey is BXGXGDPHYIVNLH-YKUJZXIWSA-N. The full InChI is InChI=1S/C16H30N2O/c1-12-9-13(11-14-5-2-3-8-18(14)19)15-6-4-7-17-16(15)10-12/h12-18H,2-11H2,1H3/t12-,13+,14?,15-,16-/m0/s1.
What are the key properties of (4aS,5R,7S,8aS)-7-methyl-5-[(1-oxidopiperidin-1-ium-2-yl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline?
(4aS,5R,7S,8aS)-7-methyl-5-[(1-oxidopiperidin-1-ium-2-yl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline has a molecular weight of 266.43 g/mol, XLogP of 1.73, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5R,7S,8aS)-7-methyl-5-[(1-oxidopiperidin-1-ium-2-yl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline is sourced from PubChem (CID 163122234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).