7-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-2-pyridin-2-ylsulfanylheptanenitrile

C31H37N3O4S — CID 10697861

IUPAC7-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-2-pyridin-2-ylsulfanylheptanenitrile
SMILESCOc1ccc(C(C#N)(CCCCCN2CCc3cc(OC)c(OC)cc3C2)Sc2ccccn2)cc1OC
InChIInChI=1S/C31H37N3O4S/c1-35-26-12-11-25(20-29(26)38-4)31(22-32,39-30-10-6-8-15-33-30)14-7-5-9-16-34-17-13-23-18-27(36-2)28(37-3)19-24(23)21-34/h6,8,10-12,15,18-20H,5,7,9,13-14,16-17,21H2,1-4H3
InChIKeyHVCQOFNIKZRLKI-UHFFFAOYSA-N
MW547.72 g/mol
LogP6.25
Rot. Bonds13

About 7-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-2-pyridin-2-ylsulfanylheptanenitrile

7-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-2-pyridin-2-ylsulfanylheptanenitrile (PubChem CID 10697861) has the molecular formula C31H37N3O4S and a molecular weight of 547.72 g/mol. Its IUPAC name is 7-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-2-pyridin-2-ylsulfanylheptanenitrile.

Molecular Properties

Compound Name7-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-2-pyridin-2-ylsulfanylheptanenitrile
PubChem CID10697861
Molecular FormulaC31H37N3O4S
Molecular Weight547.72 g/mol
Exact Mass547.25
IUPAC Name7-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-2-pyridin-2-ylsulfanylheptanenitrile
SMILESCOc1ccc(C(C#N)(CCCCCN2CCc3cc(OC)c(OC)cc3C2)Sc2ccccn2)cc1OC
InChIInChI=1S/C31H37N3O4S/c1-35-26-12-11-25(20-29(26)38-4)31(22-32,39-30-10-6-8-15-33-30)14-7-5-9-16-34-17-13-23-18-27(36-2)28(37-3)19-24(23)21-34/h6,8,10-12,15,18-20H,5,7,9,13-14,16-17,21H2,1-4H3
InChIKeyHVCQOFNIKZRLKI-UHFFFAOYSA-N
XLogP6.25
TPSA76.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.72
LogP ≤ 56.25
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 7-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-2-pyridin-2-ylsulfanylheptanenitrile?
The IUPAC name of 7-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-2-pyridin-2-ylsulfanylheptanenitrile (CID 10697861) is 7-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-2-pyridin-2-ylsulfanylheptanenitrile.
What is the SMILES notation for 7-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-2-pyridin-2-ylsulfanylheptanenitrile?
The canonical SMILES for 7-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-2-pyridin-2-ylsulfanylheptanenitrile is COc1ccc(C(C#N)(CCCCCN2CCc3cc(OC)c(OC)cc3C2)Sc2ccccn2)cc1OC.
What is the InChIKey of 7-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-2-pyridin-2-ylsulfanylheptanenitrile?
The InChIKey is HVCQOFNIKZRLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O4S/c1-35-26-12-11-25(20-29(26)38-4)31(22-32,39-30-10-6-8-15-33-30)14-7-5-9-16-34-17-13-23-18-27(36-2)28(37-3)19-24(23)21-34/h6,8,10-12,15,18-20H,5,7,9,13-14,16-17,21H2,1-4H3.
What are the key properties of 7-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-2-pyridin-2-ylsulfanylheptanenitrile?
7-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-2-pyridin-2-ylsulfanylheptanenitrile has a molecular weight of 547.72 g/mol, XLogP of 6.25, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethoxyphenyl)-2-pyridin-2-ylsulfanylheptanenitrile is sourced from PubChem (CID 10697861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).