(4aS,8aS)-2-ethyl-4a-(3-methoxyphenyl)-6-(2-phenylethynyl)-1,3,4,5,8,8a-hexahydroisoquinoline

C26H29NO — CID 18393149

IUPAC(4aS,8aS)-2-ethyl-4a-(3-methoxyphenyl)-6-(2-phenylethynyl)-1,3,4,5,8,8a-hexahydroisoquinoline
SMILESCCN1CC[C@@]2(c3cccc(OC)c3)CC(C#Cc3ccccc3)=CC[C@@H]2C1
InChIInChI=1S/C26H29NO/c1-3-27-17-16-26(23-10-7-11-25(18-23)28-2)19-22(14-15-24(26)20-27)13-12-21-8-5-4-6-9-21/h4-11,14,18,24H,3,15-17,19-20H2,1-2H3/t24-,26+/m1/s1
InChIKeyAPFDFRXYLSIQRJ-RSXGOPAZSA-N
MW371.52 g/mol
LogP5.05
Rot. Bonds3

About (4aS,8aS)-2-ethyl-4a-(3-methoxyphenyl)-6-(2-phenylethynyl)-1,3,4,5,8,8a-hexahydroisoquinoline

(4aS,8aS)-2-ethyl-4a-(3-methoxyphenyl)-6-(2-phenylethynyl)-1,3,4,5,8,8a-hexahydroisoquinoline (PubChem CID 18393149) has the molecular formula C26H29NO and a molecular weight of 371.52 g/mol. Its IUPAC name is (4aS,8aS)-2-ethyl-4a-(3-methoxyphenyl)-6-(2-phenylethynyl)-1,3,4,5,8,8a-hexahydroisoquinoline.

Molecular Properties

Compound Name(4aS,8aS)-2-ethyl-4a-(3-methoxyphenyl)-6-(2-phenylethynyl)-1,3,4,5,8,8a-hexahydroisoquinoline
PubChem CID18393149
Molecular FormulaC26H29NO
Molecular Weight371.52 g/mol
Exact Mass371.22
IUPAC Name(4aS,8aS)-2-ethyl-4a-(3-methoxyphenyl)-6-(2-phenylethynyl)-1,3,4,5,8,8a-hexahydroisoquinoline
SMILESCCN1CC[C@@]2(c3cccc(OC)c3)CC(C#Cc3ccccc3)=CC[C@@H]2C1
InChIInChI=1S/C26H29NO/c1-3-27-17-16-26(23-10-7-11-25(18-23)28-2)19-22(14-15-24(26)20-27)13-12-21-8-5-4-6-9-21/h4-11,14,18,24H,3,15-17,19-20H2,1-2H3/t24-,26+/m1/s1
InChIKeyAPFDFRXYLSIQRJ-RSXGOPAZSA-N
XLogP5.05
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.52
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4aS,8aR)-2-ethyl-4a-(3-methoxyphenyl)-6-phenyl-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-ol
CID 86754625
(4aR,8aS)-2-ethyl-4a-(3-methoxyphenyl)-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-one
CID 10827156
N-[2-ethyl-4a-(3-methoxyphenyl)-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-ylidene]hydroxylamine
CID 173255560
3-[(4aR,8aR)-2-ethyl-6-phenyl-1,3,4,5,8,8a-hexahydroisoquinolin-4a-yl]phenol
CID 86754627
(3R,4S)-1-ethyl-4-(3-methoxyphenyl)-3,4-dimethylpiperidine
CID 18393824
6-ethyl-8a-(3-methoxyphenyl)-3-methyl-4,4a,5,7,8,9-hexahydro-1H-pyrrolo[2,3-g]isoquinoline-2-carboxamide
CID 18936223
(4aS,8aR)-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-6-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline
CID 22807503
(4aR,8aS)-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-one
CID 15811895
(4aS,8aS)-4a-(3-methoxyphenyl)-2-pentyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline
CID 22824824
(4aS,8aR)-4a-(3-methoxyphenyl)-2-methyl-6-phenyl-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-ol
CID 86754617
9-bromo-4a-(3-methoxyphenyl)-6-methyl-2-(2-phenylethyl)-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazole
CID 19435670
(4aR)-2-benzyl-4a-(3-methoxyphenyl)-10-methyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole
CID 22846975

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-2-ethyl-4a-(3-methoxyphenyl)-6-(2-phenylethynyl)-1,3,4,5,8,8a-hexahydroisoquinoline?
The IUPAC name of (4aS,8aS)-2-ethyl-4a-(3-methoxyphenyl)-6-(2-phenylethynyl)-1,3,4,5,8,8a-hexahydroisoquinoline (CID 18393149) is (4aS,8aS)-2-ethyl-4a-(3-methoxyphenyl)-6-(2-phenylethynyl)-1,3,4,5,8,8a-hexahydroisoquinoline.
What is the SMILES notation for (4aS,8aS)-2-ethyl-4a-(3-methoxyphenyl)-6-(2-phenylethynyl)-1,3,4,5,8,8a-hexahydroisoquinoline?
The canonical SMILES for (4aS,8aS)-2-ethyl-4a-(3-methoxyphenyl)-6-(2-phenylethynyl)-1,3,4,5,8,8a-hexahydroisoquinoline is CCN1CC[C@@]2(c3cccc(OC)c3)CC(C#Cc3ccccc3)=CC[C@@H]2C1.
What is the InChIKey of (4aS,8aS)-2-ethyl-4a-(3-methoxyphenyl)-6-(2-phenylethynyl)-1,3,4,5,8,8a-hexahydroisoquinoline?
The InChIKey is APFDFRXYLSIQRJ-RSXGOPAZSA-N. The full InChI is InChI=1S/C26H29NO/c1-3-27-17-16-26(23-10-7-11-25(18-23)28-2)19-22(14-15-24(26)20-27)13-12-21-8-5-4-6-9-21/h4-11,14,18,24H,3,15-17,19-20H2,1-2H3/t24-,26+/m1/s1.
What are the key properties of (4aS,8aS)-2-ethyl-4a-(3-methoxyphenyl)-6-(2-phenylethynyl)-1,3,4,5,8,8a-hexahydroisoquinoline?
(4aS,8aS)-2-ethyl-4a-(3-methoxyphenyl)-6-(2-phenylethynyl)-1,3,4,5,8,8a-hexahydroisoquinoline has a molecular weight of 371.52 g/mol, XLogP of 5.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-2-ethyl-4a-(3-methoxyphenyl)-6-(2-phenylethynyl)-1,3,4,5,8,8a-hexahydroisoquinoline is sourced from PubChem (CID 18393149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).