3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide

C26H27N3O4S — CID 57411673

IUPAC3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
SMILESCc1ccc(C(=O)NC2(C)CCS(=O)(=O)C2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIInChI=1S/C26H27N3O4S/c1-16-3-4-20(25(31)29-26(2)9-10-34(32,33)15-26)12-22(16)19-8-7-18-13-23(27-14-21(18)11-19)28-24(30)17-5-6-17/h3-4,7-8,11-14,17H,5-6,9-10,15H2,1-2H3,(H,29,31)(H,27,28,30)
InChIKeyOTMWFQLEMSULOM-UHFFFAOYSA-N
MW477.59 g/mol
LogP3.87
Rot. Bonds5

About 3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide

3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide (PubChem CID 57411673) has the molecular formula C26H27N3O4S and a molecular weight of 477.59 g/mol. Its IUPAC name is 3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide.

Molecular Properties

Compound Name3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
PubChem CID57411673
Molecular FormulaC26H27N3O4S
Molecular Weight477.59 g/mol
Exact Mass477.17
IUPAC Name3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
SMILESCc1ccc(C(=O)NC2(C)CCS(=O)(=O)C2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIInChI=1S/C26H27N3O4S/c1-16-3-4-20(25(31)29-26(2)9-10-34(32,33)15-26)12-22(16)19-8-7-18-13-23(27-14-21(18)11-19)28-24(30)17-5-6-17/h3-4,7-8,11-14,17H,5-6,9-10,15H2,1-2H3,(H,29,31)(H,27,28,30)
InChIKeyOTMWFQLEMSULOM-UHFFFAOYSA-N
XLogP3.87
TPSA105.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide?
The IUPAC name of 3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide (CID 57411673) is 3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide.
What is the SMILES notation for 3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide?
The canonical SMILES for 3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide is Cc1ccc(C(=O)NC2(C)CCS(=O)(=O)C2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1.
What is the InChIKey of 3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide?
The InChIKey is OTMWFQLEMSULOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4S/c1-16-3-4-20(25(31)29-26(2)9-10-34(32,33)15-26)12-22(16)19-8-7-18-13-23(27-14-21(18)11-19)28-24(30)17-5-6-17/h3-4,7-8,11-14,17H,5-6,9-10,15H2,1-2H3,(H,29,31)(H,27,28,30).
What are the key properties of 3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide?
3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide has a molecular weight of 477.59 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide is sourced from PubChem (CID 57411673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).