3-[7-[3-(dimethylamino)propyl]-1-oxoisoquinolin-2-yl]-4-methyl-N-(1,2-oxazol-3-yl)benzamide

C25H26N4O3 — CID 11626141

IUPAC3-[7-[3-(dimethylamino)propyl]-1-oxoisoquinolin-2-yl]-4-methyl-N-(1,2-oxazol-3-yl)benzamide
SMILESCc1ccc(C(=O)Nc2ccon2)cc1-n1ccc2ccc(CCCN(C)C)cc2c1=O
InChIInChI=1S/C25H26N4O3/c1-17-6-8-20(24(30)26-23-11-14-32-27-23)16-22(17)29-13-10-19-9-7-18(5-4-12-28(2)3)15-21(19)25(29)31/h6-11,13-16H,4-5,12H2,1-3H3,(H,26,27,30)
InChIKeyBSKJWPVUPLJPTD-UHFFFAOYSA-N
MW430.51 g/mol
LogP4.03
Rot. Bonds7

About 3-[7-[3-(dimethylamino)propyl]-1-oxoisoquinolin-2-yl]-4-methyl-N-(1,2-oxazol-3-yl)benzamide

3-[7-[3-(dimethylamino)propyl]-1-oxoisoquinolin-2-yl]-4-methyl-N-(1,2-oxazol-3-yl)benzamide (PubChem CID 11626141) has the molecular formula C25H26N4O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is 3-[7-[3-(dimethylamino)propyl]-1-oxoisoquinolin-2-yl]-4-methyl-N-(1,2-oxazol-3-yl)benzamide.

Molecular Properties

Compound Name3-[7-[3-(dimethylamino)propyl]-1-oxoisoquinolin-2-yl]-4-methyl-N-(1,2-oxazol-3-yl)benzamide
PubChem CID11626141
Molecular FormulaC25H26N4O3
Molecular Weight430.51 g/mol
Exact Mass430.20
IUPAC Name3-[7-[3-(dimethylamino)propyl]-1-oxoisoquinolin-2-yl]-4-methyl-N-(1,2-oxazol-3-yl)benzamide
SMILESCc1ccc(C(=O)Nc2ccon2)cc1-n1ccc2ccc(CCCN(C)C)cc2c1=O
InChIInChI=1S/C25H26N4O3/c1-17-6-8-20(24(30)26-23-11-14-32-27-23)16-22(17)29-13-10-19-9-7-18(5-4-12-28(2)3)15-21(19)25(29)31/h6-11,13-16H,4-5,12H2,1-3H3,(H,26,27,30)
InChIKeyBSKJWPVUPLJPTD-UHFFFAOYSA-N
XLogP4.03
TPSA80.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[7-[3-(dimethylamino)propyl]-1-oxoisoquinolin-2-yl]-4-methyl-N-(1,2-oxazol-3-yl)benzamide?
The IUPAC name of 3-[7-[3-(dimethylamino)propyl]-1-oxoisoquinolin-2-yl]-4-methyl-N-(1,2-oxazol-3-yl)benzamide (CID 11626141) is 3-[7-[3-(dimethylamino)propyl]-1-oxoisoquinolin-2-yl]-4-methyl-N-(1,2-oxazol-3-yl)benzamide.
What is the SMILES notation for 3-[7-[3-(dimethylamino)propyl]-1-oxoisoquinolin-2-yl]-4-methyl-N-(1,2-oxazol-3-yl)benzamide?
The canonical SMILES for 3-[7-[3-(dimethylamino)propyl]-1-oxoisoquinolin-2-yl]-4-methyl-N-(1,2-oxazol-3-yl)benzamide is Cc1ccc(C(=O)Nc2ccon2)cc1-n1ccc2ccc(CCCN(C)C)cc2c1=O.
What is the InChIKey of 3-[7-[3-(dimethylamino)propyl]-1-oxoisoquinolin-2-yl]-4-methyl-N-(1,2-oxazol-3-yl)benzamide?
The InChIKey is BSKJWPVUPLJPTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3/c1-17-6-8-20(24(30)26-23-11-14-32-27-23)16-22(17)29-13-10-19-9-7-18(5-4-12-28(2)3)15-21(19)25(29)31/h6-11,13-16H,4-5,12H2,1-3H3,(H,26,27,30).
What are the key properties of 3-[7-[3-(dimethylamino)propyl]-1-oxoisoquinolin-2-yl]-4-methyl-N-(1,2-oxazol-3-yl)benzamide?
3-[7-[3-(dimethylamino)propyl]-1-oxoisoquinolin-2-yl]-4-methyl-N-(1,2-oxazol-3-yl)benzamide has a molecular weight of 430.51 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[3-(dimethylamino)propyl]-1-oxoisoquinolin-2-yl]-4-methyl-N-(1,2-oxazol-3-yl)benzamide is sourced from PubChem (CID 11626141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).