2-[7-[3-(2-imidazol-1-ylethoxy)-4-methoxyphenyl]-7-(4-methylphenyl)sulfanylheptyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline

C37H47N3O4S — CID 10841697

IUPAC2-[7-[3-(2-imidazol-1-ylethoxy)-4-methoxyphenyl]-7-(4-methylphenyl)sulfanylheptyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)CN(CCCCCCC(Sc1ccc(C)cc1)c1ccc(OC)c(OCCn3ccnc3)c1)CC2
InChIInChI=1S/C37H47N3O4S/c1-28-10-13-32(14-11-28)45-37(30-12-15-33(41-2)36(24-30)44-22-21-40-20-17-38-27-40)9-7-5-6-8-18-39-19-16-29-23-34(42-3)35(43-4)25-31(29)26-39/h10-15,17,20,23-25,27,37H,5-9,16,18-19,21-22,26H2,1-4H3
InChIKeyCNORTMXIZFGKGH-UHFFFAOYSA-N
MW629.87 g/mol
LogP8.14
Rot. Bonds17

About 2-[7-[3-(2-imidazol-1-ylethoxy)-4-methoxyphenyl]-7-(4-methylphenyl)sulfanylheptyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline

2-[7-[3-(2-imidazol-1-ylethoxy)-4-methoxyphenyl]-7-(4-methylphenyl)sulfanylheptyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline (PubChem CID 10841697) has the molecular formula C37H47N3O4S and a molecular weight of 629.87 g/mol. Its IUPAC name is 2-[7-[3-(2-imidazol-1-ylethoxy)-4-methoxyphenyl]-7-(4-methylphenyl)sulfanylheptyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[7-[3-(2-imidazol-1-ylethoxy)-4-methoxyphenyl]-7-(4-methylphenyl)sulfanylheptyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
PubChem CID10841697
Molecular FormulaC37H47N3O4S
Molecular Weight629.87 g/mol
Exact Mass629.33
IUPAC Name2-[7-[3-(2-imidazol-1-ylethoxy)-4-methoxyphenyl]-7-(4-methylphenyl)sulfanylheptyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)CN(CCCCCCC(Sc1ccc(C)cc1)c1ccc(OC)c(OCCn3ccnc3)c1)CC2
InChIInChI=1S/C37H47N3O4S/c1-28-10-13-32(14-11-28)45-37(30-12-15-33(41-2)36(24-30)44-22-21-40-20-17-38-27-40)9-7-5-6-8-18-39-19-16-29-23-34(42-3)35(43-4)25-31(29)26-39/h10-15,17,20,23-25,27,37H,5-9,16,18-19,21-22,26H2,1-4H3
InChIKeyCNORTMXIZFGKGH-UHFFFAOYSA-N
XLogP8.14
TPSA57.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.87
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[3-(2-imidazol-1-ylethoxy)-4-methoxyphenyl]-7-(4-methylphenyl)sulfanylheptyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[7-[3-(2-imidazol-1-ylethoxy)-4-methoxyphenyl]-7-(4-methylphenyl)sulfanylheptyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline (CID 10841697) is 2-[7-[3-(2-imidazol-1-ylethoxy)-4-methoxyphenyl]-7-(4-methylphenyl)sulfanylheptyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[7-[3-(2-imidazol-1-ylethoxy)-4-methoxyphenyl]-7-(4-methylphenyl)sulfanylheptyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[7-[3-(2-imidazol-1-ylethoxy)-4-methoxyphenyl]-7-(4-methylphenyl)sulfanylheptyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline is COc1cc2c(cc1OC)CN(CCCCCCC(Sc1ccc(C)cc1)c1ccc(OC)c(OCCn3ccnc3)c1)CC2.
What is the InChIKey of 2-[7-[3-(2-imidazol-1-ylethoxy)-4-methoxyphenyl]-7-(4-methylphenyl)sulfanylheptyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
The InChIKey is CNORTMXIZFGKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47N3O4S/c1-28-10-13-32(14-11-28)45-37(30-12-15-33(41-2)36(24-30)44-22-21-40-20-17-38-27-40)9-7-5-6-8-18-39-19-16-29-23-34(42-3)35(43-4)25-31(29)26-39/h10-15,17,20,23-25,27,37H,5-9,16,18-19,21-22,26H2,1-4H3.
What are the key properties of 2-[7-[3-(2-imidazol-1-ylethoxy)-4-methoxyphenyl]-7-(4-methylphenyl)sulfanylheptyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
2-[7-[3-(2-imidazol-1-ylethoxy)-4-methoxyphenyl]-7-(4-methylphenyl)sulfanylheptyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline has a molecular weight of 629.87 g/mol, XLogP of 8.14, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[3-(2-imidazol-1-ylethoxy)-4-methoxyphenyl]-7-(4-methylphenyl)sulfanylheptyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 10841697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).