(8aS)-6-methyl-8-[[(2S)-2-methylpiperidin-1-yl]methyl]-1,2,3,4,6,7,8,8a-octahydroquinoline

C17H30N2 — CID 138714309

IUPAC(8aS)-6-methyl-8-[[(2S)-2-methylpiperidin-1-yl]methyl]-1,2,3,4,6,7,8,8a-octahydroquinoline
SMILESCC1C=C2CCCN[C@H]2C(CN2CCCC[C@@H]2C)C1
InChIInChI=1S/C17H30N2/c1-13-10-15-7-5-8-18-17(15)16(11-13)12-19-9-4-3-6-14(19)2/h10,13-14,16-18H,3-9,11-12H2,1-2H3/t13?,14-,16?,17+/m0/s1
InChIKeyAHXIRUYEIOJKGF-UMAGBFNSSA-N
MW262.44 g/mol
LogP3.20
Rot. Bonds2

About (8aS)-6-methyl-8-[[(2S)-2-methylpiperidin-1-yl]methyl]-1,2,3,4,6,7,8,8a-octahydroquinoline

(8aS)-6-methyl-8-[[(2S)-2-methylpiperidin-1-yl]methyl]-1,2,3,4,6,7,8,8a-octahydroquinoline (PubChem CID 138714309) has the molecular formula C17H30N2 and a molecular weight of 262.44 g/mol. Its IUPAC name is (8aS)-6-methyl-8-[[(2S)-2-methylpiperidin-1-yl]methyl]-1,2,3,4,6,7,8,8a-octahydroquinoline.

Molecular Properties

Compound Name(8aS)-6-methyl-8-[[(2S)-2-methylpiperidin-1-yl]methyl]-1,2,3,4,6,7,8,8a-octahydroquinoline
PubChem CID138714309
Molecular FormulaC17H30N2
Molecular Weight262.44 g/mol
Exact Mass262.24
IUPAC Name(8aS)-6-methyl-8-[[(2S)-2-methylpiperidin-1-yl]methyl]-1,2,3,4,6,7,8,8a-octahydroquinoline
SMILESCC1C=C2CCCN[C@H]2C(CN2CCCC[C@@H]2C)C1
InChIInChI=1S/C17H30N2/c1-13-10-15-7-5-8-18-17(15)16(11-13)12-19-9-4-3-6-14(19)2/h10,13-14,16-18H,3-9,11-12H2,1-2H3/t13?,14-,16?,17+/m0/s1
InChIKeyAHXIRUYEIOJKGF-UMAGBFNSSA-N
XLogP3.20
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.44
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (8aS)-6-methyl-8-[[(2S)-2-methylpiperidin-1-yl]methyl]-1,2,3,4,6,7,8,8a-octahydroquinoline?
The IUPAC name of (8aS)-6-methyl-8-[[(2S)-2-methylpiperidin-1-yl]methyl]-1,2,3,4,6,7,8,8a-octahydroquinoline (CID 138714309) is (8aS)-6-methyl-8-[[(2S)-2-methylpiperidin-1-yl]methyl]-1,2,3,4,6,7,8,8a-octahydroquinoline.
What is the SMILES notation for (8aS)-6-methyl-8-[[(2S)-2-methylpiperidin-1-yl]methyl]-1,2,3,4,6,7,8,8a-octahydroquinoline?
The canonical SMILES for (8aS)-6-methyl-8-[[(2S)-2-methylpiperidin-1-yl]methyl]-1,2,3,4,6,7,8,8a-octahydroquinoline is CC1C=C2CCCN[C@H]2C(CN2CCCC[C@@H]2C)C1.
What is the InChIKey of (8aS)-6-methyl-8-[[(2S)-2-methylpiperidin-1-yl]methyl]-1,2,3,4,6,7,8,8a-octahydroquinoline?
The InChIKey is AHXIRUYEIOJKGF-UMAGBFNSSA-N. The full InChI is InChI=1S/C17H30N2/c1-13-10-15-7-5-8-18-17(15)16(11-13)12-19-9-4-3-6-14(19)2/h10,13-14,16-18H,3-9,11-12H2,1-2H3/t13?,14-,16?,17+/m0/s1.
What are the key properties of (8aS)-6-methyl-8-[[(2S)-2-methylpiperidin-1-yl]methyl]-1,2,3,4,6,7,8,8a-octahydroquinoline?
(8aS)-6-methyl-8-[[(2S)-2-methylpiperidin-1-yl]methyl]-1,2,3,4,6,7,8,8a-octahydroquinoline has a molecular weight of 262.44 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-6-methyl-8-[[(2S)-2-methylpiperidin-1-yl]methyl]-1,2,3,4,6,7,8,8a-octahydroquinoline is sourced from PubChem (CID 138714309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).