2-[3-[(6,7-dimethoxy-1-propylisoquinolin-4-yl)methyl]-6-methoxyquinolin-2-yl]oxyacetonitrile;dihydrochloride

C27H29Cl2N3O4 — CID 74539193

IUPAC2-[3-[(6,7-dimethoxy-1-propylisoquinolin-4-yl)methyl]-6-methoxyquinolin-2-yl]oxyacetonitrile;dihydrochloride
SMILESCCCc1ncc(Cc2cc3cc(OC)ccc3nc2OCC#N)c2cc(OC)c(OC)cc12.Cl.Cl
InChIInChI=1S/C27H27N3O4.2ClH/c1-5-6-24-22-15-26(33-4)25(32-3)14-21(22)19(16-29-24)12-18-11-17-13-20(31-2)7-8-23(17)30-27(18)34-10-9-28;;/h7-8,11,13-16H,5-6,10,12H2,1-4H3;2*1H
InChIKeyBTDFXNMMTMVCHO-UHFFFAOYSA-N
MW530.45 g/mol
LogP6.10
Rot. Bonds9

About 2-[3-[(6,7-dimethoxy-1-propylisoquinolin-4-yl)methyl]-6-methoxyquinolin-2-yl]oxyacetonitrile;dihydrochloride

2-[3-[(6,7-dimethoxy-1-propylisoquinolin-4-yl)methyl]-6-methoxyquinolin-2-yl]oxyacetonitrile;dihydrochloride (PubChem CID 74539193) has the molecular formula C27H29Cl2N3O4 and a molecular weight of 530.45 g/mol. Its IUPAC name is 2-[3-[(6,7-dimethoxy-1-propylisoquinolin-4-yl)methyl]-6-methoxyquinolin-2-yl]oxyacetonitrile;dihydrochloride.

Molecular Properties

Compound Name2-[3-[(6,7-dimethoxy-1-propylisoquinolin-4-yl)methyl]-6-methoxyquinolin-2-yl]oxyacetonitrile;dihydrochloride
PubChem CID74539193
Molecular FormulaC27H29Cl2N3O4
Molecular Weight530.45 g/mol
Exact Mass529.15
IUPAC Name2-[3-[(6,7-dimethoxy-1-propylisoquinolin-4-yl)methyl]-6-methoxyquinolin-2-yl]oxyacetonitrile;dihydrochloride
SMILESCCCc1ncc(Cc2cc3cc(OC)ccc3nc2OCC#N)c2cc(OC)c(OC)cc12.Cl.Cl
InChIInChI=1S/C27H27N3O4.2ClH/c1-5-6-24-22-15-26(33-4)25(32-3)14-21(22)19(16-29-24)12-18-11-17-13-20(31-2)7-8-23(17)30-27(18)34-10-9-28;;/h7-8,11,13-16H,5-6,10,12H2,1-4H3;2*1H
InChIKeyBTDFXNMMTMVCHO-UHFFFAOYSA-N
XLogP6.10
TPSA86.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.45
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(6,7-dimethoxy-1-propylisoquinolin-4-yl)methyl]-6-methoxyquinolin-2-yl]oxyacetonitrile;dihydrochloride?
The IUPAC name of 2-[3-[(6,7-dimethoxy-1-propylisoquinolin-4-yl)methyl]-6-methoxyquinolin-2-yl]oxyacetonitrile;dihydrochloride (CID 74539193) is 2-[3-[(6,7-dimethoxy-1-propylisoquinolin-4-yl)methyl]-6-methoxyquinolin-2-yl]oxyacetonitrile;dihydrochloride.
What is the SMILES notation for 2-[3-[(6,7-dimethoxy-1-propylisoquinolin-4-yl)methyl]-6-methoxyquinolin-2-yl]oxyacetonitrile;dihydrochloride?
The canonical SMILES for 2-[3-[(6,7-dimethoxy-1-propylisoquinolin-4-yl)methyl]-6-methoxyquinolin-2-yl]oxyacetonitrile;dihydrochloride is CCCc1ncc(Cc2cc3cc(OC)ccc3nc2OCC#N)c2cc(OC)c(OC)cc12.Cl.Cl.
What is the InChIKey of 2-[3-[(6,7-dimethoxy-1-propylisoquinolin-4-yl)methyl]-6-methoxyquinolin-2-yl]oxyacetonitrile;dihydrochloride?
The InChIKey is BTDFXNMMTMVCHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4.2ClH/c1-5-6-24-22-15-26(33-4)25(32-3)14-21(22)19(16-29-24)12-18-11-17-13-20(31-2)7-8-23(17)30-27(18)34-10-9-28;;/h7-8,11,13-16H,5-6,10,12H2,1-4H3;2*1H.
What are the key properties of 2-[3-[(6,7-dimethoxy-1-propylisoquinolin-4-yl)methyl]-6-methoxyquinolin-2-yl]oxyacetonitrile;dihydrochloride?
2-[3-[(6,7-dimethoxy-1-propylisoquinolin-4-yl)methyl]-6-methoxyquinolin-2-yl]oxyacetonitrile;dihydrochloride has a molecular weight of 530.45 g/mol, XLogP of 6.10, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(6,7-dimethoxy-1-propylisoquinolin-4-yl)methyl]-6-methoxyquinolin-2-yl]oxyacetonitrile;dihydrochloride is sourced from PubChem (CID 74539193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).