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

C25H23N5O2 — CID 57411674

IUPAC3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methyl-N-(1-methylpyrazol-4-yl)benzamide
SMILESCc1ccc(C(=O)Nc2cnn(C)c2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIInChI=1S/C25H23N5O2/c1-15-3-4-19(25(32)28-21-13-27-30(2)14-21)10-22(15)18-8-7-17-11-23(26-12-20(17)9-18)29-24(31)16-5-6-16/h3-4,7-14,16H,5-6H2,1-2H3,(H,28,32)(H,26,29,31)
InChIKeyADQSYGNVUQCCKO-UHFFFAOYSA-N
MW425.49 g/mol
LogP4.54
Rot. Bonds5

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

3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methyl-N-(1-methylpyrazol-4-yl)benzamide (PubChem CID 57411674) has the molecular formula C25H23N5O2 and a molecular weight of 425.49 g/mol. Its IUPAC name is 3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methyl-N-(1-methylpyrazol-4-yl)benzamide.

Molecular Properties

Compound Name3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methyl-N-(1-methylpyrazol-4-yl)benzamide
PubChem CID57411674
Molecular FormulaC25H23N5O2
Molecular Weight425.49 g/mol
Exact Mass425.19
IUPAC Name3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methyl-N-(1-methylpyrazol-4-yl)benzamide
SMILESCc1ccc(C(=O)Nc2cnn(C)c2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIInChI=1S/C25H23N5O2/c1-15-3-4-19(25(32)28-21-13-27-30(2)14-21)10-22(15)18-8-7-17-11-23(26-12-20(17)9-18)29-24(31)16-5-6-16/h3-4,7-14,16H,5-6H2,1-2H3,(H,28,32)(H,26,29,31)
InChIKeyADQSYGNVUQCCKO-UHFFFAOYSA-N
XLogP4.54
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 54.54
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-(1-methylpyrazol-4-yl)benzamide?
The IUPAC name of 3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methyl-N-(1-methylpyrazol-4-yl)benzamide (CID 57411674) is 3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methyl-N-(1-methylpyrazol-4-yl)benzamide.
What is the SMILES notation for 3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methyl-N-(1-methylpyrazol-4-yl)benzamide?
The canonical SMILES for 3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methyl-N-(1-methylpyrazol-4-yl)benzamide is Cc1ccc(C(=O)Nc2cnn(C)c2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1.
What is the InChIKey of 3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methyl-N-(1-methylpyrazol-4-yl)benzamide?
The InChIKey is ADQSYGNVUQCCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O2/c1-15-3-4-19(25(32)28-21-13-27-30(2)14-21)10-22(15)18-8-7-17-11-23(26-12-20(17)9-18)29-24(31)16-5-6-16/h3-4,7-14,16H,5-6H2,1-2H3,(H,28,32)(H,26,29,31).
What are the key properties of 3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methyl-N-(1-methylpyrazol-4-yl)benzamide?
3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methyl-N-(1-methylpyrazol-4-yl)benzamide has a molecular weight of 425.49 g/mol, XLogP of 4.54, 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-(1-methylpyrazol-4-yl)benzamide is sourced from PubChem (CID 57411674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).