1,7-dimethoxyisoquinoline-6-carboxamide;ethane;1-propan-2-ylpyrrolidin-2-one

C21H31N3O4 — CID 142615854

IUPAC1,7-dimethoxyisoquinoline-6-carboxamide;ethane;1-propan-2-ylpyrrolidin-2-one
SMILESCC.CC(C)N1CCCC1=O.COc1cc2c(OC)nccc2cc1C(N)=O
InChIInChI=1S/C12H12N2O3.C7H13NO.C2H6/c1-16-10-6-8-7(5-9(10)11(13)15)3-4-14-12(8)17-2;1-6(2)8-5-3-4-7(8)9;1-2/h3-6H,1-2H3,(H2,13,15);6H,3-5H2,1-2H3;1-2H3
InChIKeyZQAISHDUQLIDAM-UHFFFAOYSA-N
MW389.50 g/mol
LogP3.39
Rot. Bonds4

About 1,7-dimethoxyisoquinoline-6-carboxamide;ethane;1-propan-2-ylpyrrolidin-2-one

1,7-dimethoxyisoquinoline-6-carboxamide;ethane;1-propan-2-ylpyrrolidin-2-one (PubChem CID 142615854) has the molecular formula C21H31N3O4 and a molecular weight of 389.50 g/mol. Its IUPAC name is 1,7-dimethoxyisoquinoline-6-carboxamide;ethane;1-propan-2-ylpyrrolidin-2-one.

Molecular Properties

Compound Name1,7-dimethoxyisoquinoline-6-carboxamide;ethane;1-propan-2-ylpyrrolidin-2-one
PubChem CID142615854
Molecular FormulaC21H31N3O4
Molecular Weight389.50 g/mol
Exact Mass389.23
IUPAC Name1,7-dimethoxyisoquinoline-6-carboxamide;ethane;1-propan-2-ylpyrrolidin-2-one
SMILESCC.CC(C)N1CCCC1=O.COc1cc2c(OC)nccc2cc1C(N)=O
InChIInChI=1S/C12H12N2O3.C7H13NO.C2H6/c1-16-10-6-8-7(5-9(10)11(13)15)3-4-14-12(8)17-2;1-6(2)8-5-3-4-7(8)9;1-2/h3-6H,1-2H3,(H2,13,15);6H,3-5H2,1-2H3;1-2H3
InChIKeyZQAISHDUQLIDAM-UHFFFAOYSA-N
XLogP3.39
TPSA94.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,7-dimethoxyisoquinoline-6-carboxamide;ethane;1-propan-2-ylpyrrolidin-2-one?
The IUPAC name of 1,7-dimethoxyisoquinoline-6-carboxamide;ethane;1-propan-2-ylpyrrolidin-2-one (CID 142615854) is 1,7-dimethoxyisoquinoline-6-carboxamide;ethane;1-propan-2-ylpyrrolidin-2-one.
What is the SMILES notation for 1,7-dimethoxyisoquinoline-6-carboxamide;ethane;1-propan-2-ylpyrrolidin-2-one?
The canonical SMILES for 1,7-dimethoxyisoquinoline-6-carboxamide;ethane;1-propan-2-ylpyrrolidin-2-one is CC.CC(C)N1CCCC1=O.COc1cc2c(OC)nccc2cc1C(N)=O.
What is the InChIKey of 1,7-dimethoxyisoquinoline-6-carboxamide;ethane;1-propan-2-ylpyrrolidin-2-one?
The InChIKey is ZQAISHDUQLIDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3.C7H13NO.C2H6/c1-16-10-6-8-7(5-9(10)11(13)15)3-4-14-12(8)17-2;1-6(2)8-5-3-4-7(8)9;1-2/h3-6H,1-2H3,(H2,13,15);6H,3-5H2,1-2H3;1-2H3.
What are the key properties of 1,7-dimethoxyisoquinoline-6-carboxamide;ethane;1-propan-2-ylpyrrolidin-2-one?
1,7-dimethoxyisoquinoline-6-carboxamide;ethane;1-propan-2-ylpyrrolidin-2-one has a molecular weight of 389.50 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-dimethoxyisoquinoline-6-carboxamide;ethane;1-propan-2-ylpyrrolidin-2-one is sourced from PubChem (CID 142615854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).