(1S)-2-hept-6-ynyl-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline

C24H29NO2 — CID 11428474

IUPAC(1S)-2-hept-6-ynyl-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline
SMILESC#CCCCCCN1CCc2cc(OC)c(OC)cc2[C@@H]1c1ccccc1
InChIInChI=1S/C24H29NO2/c1-4-5-6-7-11-15-25-16-14-20-17-22(26-2)23(27-3)18-21(20)24(25)19-12-9-8-10-13-19/h1,8-10,12-13,17-18,24H,5-7,11,14-16H2,2-3H3/t24-/m0/s1
InChIKeyMVGRGFZCGKHWCO-DEOSSOPVSA-N
MW363.50 g/mol
LogP4.84
Rot. Bonds8

About (1S)-2-hept-6-ynyl-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline

(1S)-2-hept-6-ynyl-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline (PubChem CID 11428474) has the molecular formula C24H29NO2 and a molecular weight of 363.50 g/mol. Its IUPAC name is (1S)-2-hept-6-ynyl-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name(1S)-2-hept-6-ynyl-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline
PubChem CID11428474
Molecular FormulaC24H29NO2
Molecular Weight363.50 g/mol
Exact Mass363.22
IUPAC Name(1S)-2-hept-6-ynyl-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline
SMILESC#CCCCCCN1CCc2cc(OC)c(OC)cc2[C@@H]1c1ccccc1
InChIInChI=1S/C24H29NO2/c1-4-5-6-7-11-15-25-16-14-20-17-22(26-2)23(27-3)18-21(20)24(25)19-12-9-8-10-13-19/h1,8-10,12-13,17-18,24H,5-7,11,14-16H2,2-3H3/t24-/m0/s1
InChIKeyMVGRGFZCGKHWCO-DEOSSOPVSA-N
XLogP4.84
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)octanoic acid
CID 22662976
2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid
CID 51434142
(1S)-2-benzyl-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline
CID 25389894
1-(4-fluorophenyl)-2-hexyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 11696400
3-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-phenylpropanamide
CID 18133424
methyl 6-[6-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)hex-1-ynyl]-3-phenylmethoxypyridine-2-carboxylate
CID 71538521
6,7-dimethoxy-1,2-diphenyl-3,4-dihydro-1H-isoquinoline
CID 122227728
(1R)-2-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-phenylethanol
CID 40758909
6-[6-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)hexyl]-2-(nitrosomethyl)pyridin-3-ol
CID 91928559
5-[[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-1,2-oxazole
CID 31392658
5-chloro-4-[[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]thiadiazole
CID 31429466
(3aS,7aR)-2-[[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 41173467

Frequently Asked Questions

What is the IUPAC name of (1S)-2-hept-6-ynyl-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of (1S)-2-hept-6-ynyl-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline (CID 11428474) is (1S)-2-hept-6-ynyl-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for (1S)-2-hept-6-ynyl-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for (1S)-2-hept-6-ynyl-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline is C#CCCCCCN1CCc2cc(OC)c(OC)cc2[C@@H]1c1ccccc1.
What is the InChIKey of (1S)-2-hept-6-ynyl-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is MVGRGFZCGKHWCO-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H29NO2/c1-4-5-6-7-11-15-25-16-14-20-17-22(26-2)23(27-3)18-21(20)24(25)19-12-9-8-10-13-19/h1,8-10,12-13,17-18,24H,5-7,11,14-16H2,2-3H3/t24-/m0/s1.
What are the key properties of (1S)-2-hept-6-ynyl-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline?
(1S)-2-hept-6-ynyl-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 363.50 g/mol, XLogP of 4.84, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-hept-6-ynyl-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 11428474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).