3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-N-(2-methoxyethyl)-4-methylbenzamide

C24H25N3O3 — CID 71115031

IUPAC3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-N-(2-methoxyethyl)-4-methylbenzamide
SMILESCOCCNC(=O)c1ccc(C)c(-c2ccc3cc(NC(=O)C4CC4)ncc3c2)c1
InChIInChI=1S/C24H25N3O3/c1-15-3-4-19(23(28)25-9-10-30-2)12-21(15)18-8-7-17-13-22(26-14-20(17)11-18)27-24(29)16-5-6-16/h3-4,7-8,11-14,16H,5-6,9-10H2,1-2H3,(H,25,28)(H,26,27,29)
InChIKeyXNIWSMFIBNKKLN-UHFFFAOYSA-N
MW403.48 g/mol
LogP3.93
Rot. Bonds7

About 3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-N-(2-methoxyethyl)-4-methylbenzamide

3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-N-(2-methoxyethyl)-4-methylbenzamide (PubChem CID 71115031) has the molecular formula C24H25N3O3 and a molecular weight of 403.48 g/mol. Its IUPAC name is 3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-N-(2-methoxyethyl)-4-methylbenzamide.

Molecular Properties

Compound Name3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-N-(2-methoxyethyl)-4-methylbenzamide
PubChem CID71115031
Molecular FormulaC24H25N3O3
Molecular Weight403.48 g/mol
Exact Mass403.19
IUPAC Name3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-N-(2-methoxyethyl)-4-methylbenzamide
SMILESCOCCNC(=O)c1ccc(C)c(-c2ccc3cc(NC(=O)C4CC4)ncc3c2)c1
InChIInChI=1S/C24H25N3O3/c1-15-3-4-19(23(28)25-9-10-30-2)12-21(15)18-8-7-17-13-22(26-14-20(17)11-18)27-24(29)16-5-6-16/h3-4,7-8,11-14,16H,5-6,9-10H2,1-2H3,(H,25,28)(H,26,27,29)
InChIKeyXNIWSMFIBNKKLN-UHFFFAOYSA-N
XLogP3.93
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-N-(2-methoxyethyl)-4-methylbenzamide?
The IUPAC name of 3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-N-(2-methoxyethyl)-4-methylbenzamide (CID 71115031) is 3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-N-(2-methoxyethyl)-4-methylbenzamide.
What is the SMILES notation for 3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-N-(2-methoxyethyl)-4-methylbenzamide?
The canonical SMILES for 3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-N-(2-methoxyethyl)-4-methylbenzamide is COCCNC(=O)c1ccc(C)c(-c2ccc3cc(NC(=O)C4CC4)ncc3c2)c1.
What is the InChIKey of 3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-N-(2-methoxyethyl)-4-methylbenzamide?
The InChIKey is XNIWSMFIBNKKLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3/c1-15-3-4-19(23(28)25-9-10-30-2)12-21(15)18-8-7-17-13-22(26-14-20(17)11-18)27-24(29)16-5-6-16/h3-4,7-8,11-14,16H,5-6,9-10H2,1-2H3,(H,25,28)(H,26,27,29).
What are the key properties of 3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-N-(2-methoxyethyl)-4-methylbenzamide?
3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-N-(2-methoxyethyl)-4-methylbenzamide has a molecular weight of 403.48 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-N-(2-methoxyethyl)-4-methylbenzamide is sourced from PubChem (CID 71115031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).