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

C18H23N — CID 22807523

IUPAC(4aS,8aR)-4a-phenyl-2-prop-2-ynyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline
SMILESC#CCN1CC[C@@]2(c3ccccc3)CCCC[C@H]2C1
InChIInChI=1S/C18H23N/c1-2-13-19-14-12-18(16-8-4-3-5-9-16)11-7-6-10-17(18)15-19/h1,3-5,8-9,17H,6-7,10-15H2/t17-,18+/m0/s1
InChIKeyFTBSXKJLYWZEPA-ZWKOTPCHSA-N
MW253.39 g/mol
LogP3.45
Rot. Bonds2

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

(4aS,8aR)-4a-phenyl-2-prop-2-ynyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline (PubChem CID 22807523) has the molecular formula C18H23N and a molecular weight of 253.39 g/mol. Its IUPAC name is (4aS,8aR)-4a-phenyl-2-prop-2-ynyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline.

Molecular Properties

Compound Name(4aS,8aR)-4a-phenyl-2-prop-2-ynyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline
PubChem CID22807523
Molecular FormulaC18H23N
Molecular Weight253.39 g/mol
Exact Mass253.18
IUPAC Name(4aS,8aR)-4a-phenyl-2-prop-2-ynyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline
SMILESC#CCN1CC[C@@]2(c3ccccc3)CCCC[C@H]2C1
InChIInChI=1S/C18H23N/c1-2-13-19-14-12-18(16-8-4-3-5-9-16)11-7-6-10-17(18)15-19/h1,3-5,8-9,17H,6-7,10-15H2/t17-,18+/m0/s1
InChIKeyFTBSXKJLYWZEPA-ZWKOTPCHSA-N
XLogP3.45
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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

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Related Compounds

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
(4aS,8aS)-2-methyl-4a-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline
CID 22824819
8a-phenyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene
CID 611743
2-benzyl-5a-phenyl-1,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepine
CID 21330535
(4aR,7aR)-2-methyl-4a-phenyl-3,4,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine
CID 12884448
3-[2-(2-phenylethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol
CID 13281987
3-[2-(cyclopropylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol
CID 3966372
3-[(4aS,8aS)-2-propyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol
CID 14020593
1-phenylbicyclo[4.1.0]heptane
CID 582374
3-[(4aS,8aR)-2-(3-methylbut-2-enyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol
CID 22807476
2-(4a-phenyl-3,4,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-2-yl)-1-(4-chlorophenyl)ethanol;methanesulfonic acid
CID 173433412

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-4a-phenyl-2-prop-2-ynyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline?
The IUPAC name of (4aS,8aR)-4a-phenyl-2-prop-2-ynyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline (CID 22807523) is (4aS,8aR)-4a-phenyl-2-prop-2-ynyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline.
What is the SMILES notation for (4aS,8aR)-4a-phenyl-2-prop-2-ynyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline?
The canonical SMILES for (4aS,8aR)-4a-phenyl-2-prop-2-ynyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline is C#CCN1CC[C@@]2(c3ccccc3)CCCC[C@H]2C1.
What is the InChIKey of (4aS,8aR)-4a-phenyl-2-prop-2-ynyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline?
The InChIKey is FTBSXKJLYWZEPA-ZWKOTPCHSA-N. The full InChI is InChI=1S/C18H23N/c1-2-13-19-14-12-18(16-8-4-3-5-9-16)11-7-6-10-17(18)15-19/h1,3-5,8-9,17H,6-7,10-15H2/t17-,18+/m0/s1.
What are the key properties of (4aS,8aR)-4a-phenyl-2-prop-2-ynyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline?
(4aS,8aR)-4a-phenyl-2-prop-2-ynyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline has a molecular weight of 253.39 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-4a-phenyl-2-prop-2-ynyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline is sourced from PubChem (CID 22807523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).