(4aS,8aS)-2-methyl-4a-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline

C16H23N — CID 22824819

IUPAC(4aS,8aS)-2-methyl-4a-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline
SMILESCN1CC[C@@]2(c3ccccc3)CCCC[C@@H]2C1
InChIInChI=1S/C16H23N/c1-17-12-11-16(14-7-3-2-4-8-14)10-6-5-9-15(16)13-17/h2-4,7-8,15H,5-6,9-13H2,1H3/t15-,16-/m1/s1
InChIKeyZVUPIZCQKCQXCR-HZPDHXFCSA-N
MW229.37 g/mol
LogP3.45
Rot. Bonds1

About (4aS,8aS)-2-methyl-4a-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline

(4aS,8aS)-2-methyl-4a-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline (PubChem CID 22824819) has the molecular formula C16H23N and a molecular weight of 229.37 g/mol. Its IUPAC name is (4aS,8aS)-2-methyl-4a-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline.

Molecular Properties

Compound Name(4aS,8aS)-2-methyl-4a-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline
PubChem CID22824819
Molecular FormulaC16H23N
Molecular Weight229.37 g/mol
Exact Mass229.18
IUPAC Name(4aS,8aS)-2-methyl-4a-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline
SMILESCN1CC[C@@]2(c3ccccc3)CCCC[C@@H]2C1
InChIInChI=1S/C16H23N/c1-17-12-11-16(14-7-3-2-4-8-14)10-6-5-9-15(16)13-17/h2-4,7-8,15H,5-6,9-13H2,1H3/t15-,16-/m1/s1
InChIKeyZVUPIZCQKCQXCR-HZPDHXFCSA-N
XLogP3.45
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.37
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (4aS,8aS)-2-methyl-4a-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline with MolForge

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Related Compounds

(4aR,7aR)-2-methyl-4a-phenyl-3,4,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine
CID 12884448
(4aS,8aS)-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline
CID 13107984
8a-phenyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene
CID 611743
(4aS,8aR)-2-methyl-4a-phenyl-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-one
CID 71398192
(4aS,8aR)-4a-phenyl-2-prop-2-ynyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline
CID 22807523
4a-phenyl-2-prop-2-ynyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline
CID 21323276
4a-phenyl-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline
CID 21323266
1-phenylbicyclo[4.1.0]heptane
CID 582374
2-methyl-5a-(3-propan-2-yloxyphenyl)-3,4,5,6,7,8,9,9a-octahydro-1H-benzo[c]azepine
CID 21330681
3-[(5aR,8aS)-2-methyl-1,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepin-5a-yl]phenol;hydrochloride
CID 86736364
2-benzyl-5a-phenyl-1,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepine
CID 21330535
(3aR,7aS)-2-methyl-7a-naphthalen-2-yl-3,3a,4,5,6,7-hexahydro-1H-isoindole
CID 53391517

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-2-methyl-4a-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline?
The IUPAC name of (4aS,8aS)-2-methyl-4a-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline (CID 22824819) is (4aS,8aS)-2-methyl-4a-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline.
What is the SMILES notation for (4aS,8aS)-2-methyl-4a-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline?
The canonical SMILES for (4aS,8aS)-2-methyl-4a-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline is CN1CC[C@@]2(c3ccccc3)CCCC[C@@H]2C1.
What is the InChIKey of (4aS,8aS)-2-methyl-4a-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline?
The InChIKey is ZVUPIZCQKCQXCR-HZPDHXFCSA-N. The full InChI is InChI=1S/C16H23N/c1-17-12-11-16(14-7-3-2-4-8-14)10-6-5-9-15(16)13-17/h2-4,7-8,15H,5-6,9-13H2,1H3/t15-,16-/m1/s1.
What are the key properties of (4aS,8aS)-2-methyl-4a-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline?
(4aS,8aS)-2-methyl-4a-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline has a molecular weight of 229.37 g/mol, XLogP of 3.45, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-2-methyl-4a-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline is sourced from PubChem (CID 22824819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).