(4aS,5R,7S,8aS)-1,7-dimethyl-5-[[(2R)-piperidin-2-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline

C17H32N2 — CID 163026406

IUPAC(4aS,5R,7S,8aS)-1,7-dimethyl-5-[[(2R)-piperidin-2-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESC[C@H]1C[C@H](C[C@H]2CCCCN2)[C@@H]2CCCN(C)[C@H]2C1
InChIInChI=1S/C17H32N2/c1-13-10-14(12-15-6-3-4-8-18-15)16-7-5-9-19(2)17(16)11-13/h13-18H,3-12H2,1-2H3/t13-,14+,15+,16-,17-/m0/s1
InChIKeyPDUPMKGQCAJLPD-BIVLZKPYSA-N
MW264.46 g/mol
LogP3.28
Rot. Bonds2

About (4aS,5R,7S,8aS)-1,7-dimethyl-5-[[(2R)-piperidin-2-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline

(4aS,5R,7S,8aS)-1,7-dimethyl-5-[[(2R)-piperidin-2-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (PubChem CID 163026406) has the molecular formula C17H32N2 and a molecular weight of 264.46 g/mol. Its IUPAC name is (4aS,5R,7S,8aS)-1,7-dimethyl-5-[[(2R)-piperidin-2-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.

Molecular Properties

Compound Name(4aS,5R,7S,8aS)-1,7-dimethyl-5-[[(2R)-piperidin-2-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
PubChem CID163026406
Molecular FormulaC17H32N2
Molecular Weight264.46 g/mol
Exact Mass264.26
IUPAC Name(4aS,5R,7S,8aS)-1,7-dimethyl-5-[[(2R)-piperidin-2-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESC[C@H]1C[C@H](C[C@H]2CCCCN2)[C@@H]2CCCN(C)[C@H]2C1
InChIInChI=1S/C17H32N2/c1-13-10-14(12-15-6-3-4-8-18-15)16-7-5-9-19(2)17(16)11-13/h13-18H,3-12H2,1-2H3/t13-,14+,15+,16-,17-/m0/s1
InChIKeyPDUPMKGQCAJLPD-BIVLZKPYSA-N
XLogP3.28
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.46
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4aS,5R,7S,8aS)-1,7-dimethyl-5-[[(2R)-piperidin-2-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4aS,5R,7S,8aS)-1,7-dimethyl-5-[[(2R)-piperidin-2-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The IUPAC name of (4aS,5R,7S,8aS)-1,7-dimethyl-5-[[(2R)-piperidin-2-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (CID 163026406) is (4aS,5R,7S,8aS)-1,7-dimethyl-5-[[(2R)-piperidin-2-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.
What is the SMILES notation for (4aS,5R,7S,8aS)-1,7-dimethyl-5-[[(2R)-piperidin-2-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The canonical SMILES for (4aS,5R,7S,8aS)-1,7-dimethyl-5-[[(2R)-piperidin-2-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is C[C@H]1C[C@H](C[C@H]2CCCCN2)[C@@H]2CCCN(C)[C@H]2C1.
What is the InChIKey of (4aS,5R,7S,8aS)-1,7-dimethyl-5-[[(2R)-piperidin-2-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The InChIKey is PDUPMKGQCAJLPD-BIVLZKPYSA-N. The full InChI is InChI=1S/C17H32N2/c1-13-10-14(12-15-6-3-4-8-18-15)16-7-5-9-19(2)17(16)11-13/h13-18H,3-12H2,1-2H3/t13-,14+,15+,16-,17-/m0/s1.
What are the key properties of (4aS,5R,7S,8aS)-1,7-dimethyl-5-[[(2R)-piperidin-2-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
(4aS,5R,7S,8aS)-1,7-dimethyl-5-[[(2R)-piperidin-2-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline has a molecular weight of 264.46 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5R,7S,8aS)-1,7-dimethyl-5-[[(2R)-piperidin-2-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is sourced from PubChem (CID 163026406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).