2-[1-[(3-butan-2-yloxyphenyl)methyl]-6,7-dimethoxyisoquinolin-4-yl]acetonitrile;ethane

C28H38N2O3 — CID 142966551

IUPAC2-[1-[(3-butan-2-yloxyphenyl)methyl]-6,7-dimethoxyisoquinolin-4-yl]acetonitrile;ethane
SMILESCC.CC.CCC(C)Oc1cccc(Cc2ncc(CC#N)c3cc(OC)c(OC)cc23)c1
InChIInChI=1S/C24H26N2O3.2C2H6/c1-5-16(2)29-19-8-6-7-17(11-19)12-22-21-14-24(28-4)23(27-3)13-20(21)18(9-10-25)15-26-22;2*1-2/h6-8,11,13-16H,5,9,12H2,1-4H3;2*1-2H3
InChIKeyRPJKFGOGZCKEIB-UHFFFAOYSA-N
MW450.62 g/mol
LogP7.14
Rot. Bonds8

About 2-[1-[(3-butan-2-yloxyphenyl)methyl]-6,7-dimethoxyisoquinolin-4-yl]acetonitrile;ethane

2-[1-[(3-butan-2-yloxyphenyl)methyl]-6,7-dimethoxyisoquinolin-4-yl]acetonitrile;ethane (PubChem CID 142966551) has the molecular formula C28H38N2O3 and a molecular weight of 450.62 g/mol. Its IUPAC name is 2-[1-[(3-butan-2-yloxyphenyl)methyl]-6,7-dimethoxyisoquinolin-4-yl]acetonitrile;ethane.

Molecular Properties

Compound Name2-[1-[(3-butan-2-yloxyphenyl)methyl]-6,7-dimethoxyisoquinolin-4-yl]acetonitrile;ethane
PubChem CID142966551
Molecular FormulaC28H38N2O3
Molecular Weight450.62 g/mol
Exact Mass450.29
IUPAC Name2-[1-[(3-butan-2-yloxyphenyl)methyl]-6,7-dimethoxyisoquinolin-4-yl]acetonitrile;ethane
SMILESCC.CC.CCC(C)Oc1cccc(Cc2ncc(CC#N)c3cc(OC)c(OC)cc23)c1
InChIInChI=1S/C24H26N2O3.2C2H6/c1-5-16(2)29-19-8-6-7-17(11-19)12-22-21-14-24(28-4)23(27-3)13-20(21)18(9-10-25)15-26-22;2*1-2/h6-8,11,13-16H,5,9,12H2,1-4H3;2*1-2H3
InChIKeyRPJKFGOGZCKEIB-UHFFFAOYSA-N
XLogP7.14
TPSA64.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.62
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-butan-2-yloxyphenyl)methyl]-6,7-dimethoxyisoquinolin-4-yl]acetonitrile;ethane?
The IUPAC name of 2-[1-[(3-butan-2-yloxyphenyl)methyl]-6,7-dimethoxyisoquinolin-4-yl]acetonitrile;ethane (CID 142966551) is 2-[1-[(3-butan-2-yloxyphenyl)methyl]-6,7-dimethoxyisoquinolin-4-yl]acetonitrile;ethane.
What is the SMILES notation for 2-[1-[(3-butan-2-yloxyphenyl)methyl]-6,7-dimethoxyisoquinolin-4-yl]acetonitrile;ethane?
The canonical SMILES for 2-[1-[(3-butan-2-yloxyphenyl)methyl]-6,7-dimethoxyisoquinolin-4-yl]acetonitrile;ethane is CC.CC.CCC(C)Oc1cccc(Cc2ncc(CC#N)c3cc(OC)c(OC)cc23)c1.
What is the InChIKey of 2-[1-[(3-butan-2-yloxyphenyl)methyl]-6,7-dimethoxyisoquinolin-4-yl]acetonitrile;ethane?
The InChIKey is RPJKFGOGZCKEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O3.2C2H6/c1-5-16(2)29-19-8-6-7-17(11-19)12-22-21-14-24(28-4)23(27-3)13-20(21)18(9-10-25)15-26-22;2*1-2/h6-8,11,13-16H,5,9,12H2,1-4H3;2*1-2H3.
What are the key properties of 2-[1-[(3-butan-2-yloxyphenyl)methyl]-6,7-dimethoxyisoquinolin-4-yl]acetonitrile;ethane?
2-[1-[(3-butan-2-yloxyphenyl)methyl]-6,7-dimethoxyisoquinolin-4-yl]acetonitrile;ethane has a molecular weight of 450.62 g/mol, XLogP of 7.14, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-butan-2-yloxyphenyl)methyl]-6,7-dimethoxyisoquinolin-4-yl]acetonitrile;ethane is sourced from PubChem (CID 142966551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).