(4aR,8aR)-1-methyl-6-phenyl-2,3,4,4a,5,7,8,8a-octahydroquinoline-6-carbonitrile

C17H22N2 — CID 154107703

IUPAC(4aR,8aR)-1-methyl-6-phenyl-2,3,4,4a,5,7,8,8a-octahydroquinoline-6-carbonitrile
SMILESCN1CCC[C@@H]2CC(C#N)(c3ccccc3)CC[C@H]21
InChIInChI=1S/C17H22N2/c1-19-11-5-6-14-12-17(13-18,10-9-16(14)19)15-7-3-2-4-8-15/h2-4,7-8,14,16H,5-6,9-12H2,1H3/t14-,16-,17?/m1/s1
InChIKeyYDSWEWAVXWENSQ-IYNBXCLQSA-N
MW254.38 g/mol
LogP3.34
Rot. Bonds1

About (4aR,8aR)-1-methyl-6-phenyl-2,3,4,4a,5,7,8,8a-octahydroquinoline-6-carbonitrile

(4aR,8aR)-1-methyl-6-phenyl-2,3,4,4a,5,7,8,8a-octahydroquinoline-6-carbonitrile (PubChem CID 154107703) has the molecular formula C17H22N2 and a molecular weight of 254.38 g/mol. Its IUPAC name is (4aR,8aR)-1-methyl-6-phenyl-2,3,4,4a,5,7,8,8a-octahydroquinoline-6-carbonitrile.

Molecular Properties

Compound Name(4aR,8aR)-1-methyl-6-phenyl-2,3,4,4a,5,7,8,8a-octahydroquinoline-6-carbonitrile
PubChem CID154107703
Molecular FormulaC17H22N2
Molecular Weight254.38 g/mol
Exact Mass254.18
IUPAC Name(4aR,8aR)-1-methyl-6-phenyl-2,3,4,4a,5,7,8,8a-octahydroquinoline-6-carbonitrile
SMILESCN1CCC[C@@H]2CC(C#N)(c3ccccc3)CC[C@H]21
InChIInChI=1S/C17H22N2/c1-19-11-5-6-14-12-17(13-18,10-9-16(14)19)15-7-3-2-4-8-15/h2-4,7-8,14,16H,5-6,9-12H2,1H3/t14-,16-,17?/m1/s1
InChIKeyYDSWEWAVXWENSQ-IYNBXCLQSA-N
XLogP3.34
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.38
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4aR,8aR)-1-methyl-6-phenyl-2,3,4,4a,5,7,8,8a-octahydroquinoline-6-carbonitrile with MolForge

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

Launch Full Analysis

Related Compounds

CID 59487126
CID 59487126
2-(1-tert-butyl-4-phenylpiperazin-2-yl)-1-methyl-4-phenylpiperidine-4-carbonitrile
CID 129149572
1-phenyl-3-(propan-2-ylamino)cyclobutane-1-carbonitrile
CID 64904200
(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
1-[3-[(3S)-1-methylpiperidin-3-yl]propanoyl]-4-phenylpiperidine-4-carbonitrile
CID 97190884
1-methylsulfonyl-4-phenylpiperidine-4-carbonitrile
CID 110711565
CID 163665844
CID 163665844
1-phenylcyclopent-3-ene-1-carbonitrile
CID 23374575
(4S,4aS,8aR)-1-methyl-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol
CID 6543208
2-ethyl-1-methyl-3-phenylpyrrolidine-3-carbonitrile
CID 154345951
1-(cyclopentanecarbonyl)-4-phenylpiperidine-4-carbonitrile
CID 110711530

Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-1-methyl-6-phenyl-2,3,4,4a,5,7,8,8a-octahydroquinoline-6-carbonitrile?
The IUPAC name of (4aR,8aR)-1-methyl-6-phenyl-2,3,4,4a,5,7,8,8a-octahydroquinoline-6-carbonitrile (CID 154107703) is (4aR,8aR)-1-methyl-6-phenyl-2,3,4,4a,5,7,8,8a-octahydroquinoline-6-carbonitrile.
What is the SMILES notation for (4aR,8aR)-1-methyl-6-phenyl-2,3,4,4a,5,7,8,8a-octahydroquinoline-6-carbonitrile?
The canonical SMILES for (4aR,8aR)-1-methyl-6-phenyl-2,3,4,4a,5,7,8,8a-octahydroquinoline-6-carbonitrile is CN1CCC[C@@H]2CC(C#N)(c3ccccc3)CC[C@H]21.
What is the InChIKey of (4aR,8aR)-1-methyl-6-phenyl-2,3,4,4a,5,7,8,8a-octahydroquinoline-6-carbonitrile?
The InChIKey is YDSWEWAVXWENSQ-IYNBXCLQSA-N. The full InChI is InChI=1S/C17H22N2/c1-19-11-5-6-14-12-17(13-18,10-9-16(14)19)15-7-3-2-4-8-15/h2-4,7-8,14,16H,5-6,9-12H2,1H3/t14-,16-,17?/m1/s1.
What are the key properties of (4aR,8aR)-1-methyl-6-phenyl-2,3,4,4a,5,7,8,8a-octahydroquinoline-6-carbonitrile?
(4aR,8aR)-1-methyl-6-phenyl-2,3,4,4a,5,7,8,8a-octahydroquinoline-6-carbonitrile has a molecular weight of 254.38 g/mol, XLogP of 3.34, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-1-methyl-6-phenyl-2,3,4,4a,5,7,8,8a-octahydroquinoline-6-carbonitrile is sourced from PubChem (CID 154107703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).