2-[6-cyclohexylsulfanyl-6-(3,4-dimethoxyphenyl)hexyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline

C31H45NO4S — CID 10697467

IUPAC2-[6-cyclohexylsulfanyl-6-(3,4-dimethoxyphenyl)hexyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc(C(CCCCCN2CCc3cc(OC)c(OC)cc3C2)SC2CCCCC2)cc1OC
InChIInChI=1S/C31H45NO4S/c1-33-27-15-14-24(20-28(27)34-2)31(37-26-11-7-5-8-12-26)13-9-6-10-17-32-18-16-23-19-29(35-3)30(36-4)21-25(23)22-32/h14-15,19-21,26,31H,5-13,16-18,22H2,1-4H3
InChIKeyQFOQKQPDVPKVEX-UHFFFAOYSA-N
MW527.77 g/mol
LogP7.45
Rot. Bonds13

About 2-[6-cyclohexylsulfanyl-6-(3,4-dimethoxyphenyl)hexyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline

2-[6-cyclohexylsulfanyl-6-(3,4-dimethoxyphenyl)hexyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline (PubChem CID 10697467) has the molecular formula C31H45NO4S and a molecular weight of 527.77 g/mol. Its IUPAC name is 2-[6-cyclohexylsulfanyl-6-(3,4-dimethoxyphenyl)hexyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[6-cyclohexylsulfanyl-6-(3,4-dimethoxyphenyl)hexyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
PubChem CID10697467
Molecular FormulaC31H45NO4S
Molecular Weight527.77 g/mol
Exact Mass527.31
IUPAC Name2-[6-cyclohexylsulfanyl-6-(3,4-dimethoxyphenyl)hexyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc(C(CCCCCN2CCc3cc(OC)c(OC)cc3C2)SC2CCCCC2)cc1OC
InChIInChI=1S/C31H45NO4S/c1-33-27-15-14-24(20-28(27)34-2)31(37-26-11-7-5-8-12-26)13-9-6-10-17-32-18-16-23-19-29(35-3)30(36-4)21-25(23)22-32/h14-15,19-21,26,31H,5-13,16-18,22H2,1-4H3
InChIKeyQFOQKQPDVPKVEX-UHFFFAOYSA-N
XLogP7.45
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.77
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[6-cyclohexylsulfanyl-6-(3,4-dimethoxyphenyl)hexyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[6-cyclohexylsulfanyl-6-(3,4-dimethoxyphenyl)hexyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline (CID 10697467) is 2-[6-cyclohexylsulfanyl-6-(3,4-dimethoxyphenyl)hexyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[6-cyclohexylsulfanyl-6-(3,4-dimethoxyphenyl)hexyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[6-cyclohexylsulfanyl-6-(3,4-dimethoxyphenyl)hexyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline is COc1ccc(C(CCCCCN2CCc3cc(OC)c(OC)cc3C2)SC2CCCCC2)cc1OC.
What is the InChIKey of 2-[6-cyclohexylsulfanyl-6-(3,4-dimethoxyphenyl)hexyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
The InChIKey is QFOQKQPDVPKVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45NO4S/c1-33-27-15-14-24(20-28(27)34-2)31(37-26-11-7-5-8-12-26)13-9-6-10-17-32-18-16-23-19-29(35-3)30(36-4)21-25(23)22-32/h14-15,19-21,26,31H,5-13,16-18,22H2,1-4H3.
What are the key properties of 2-[6-cyclohexylsulfanyl-6-(3,4-dimethoxyphenyl)hexyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
2-[6-cyclohexylsulfanyl-6-(3,4-dimethoxyphenyl)hexyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline has a molecular weight of 527.77 g/mol, XLogP of 7.45, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-cyclohexylsulfanyl-6-(3,4-dimethoxyphenyl)hexyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 10697467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).