3-methoxy-N,N-dimethyl-4-[[5-(1-methylpyrazol-4-yl)isoquinolin-3-yl]amino]benzamide

C23H23N5O2 — CID 73386865

IUPAC3-methoxy-N,N-dimethyl-4-[[5-(1-methylpyrazol-4-yl)isoquinolin-3-yl]amino]benzamide
SMILESCOc1cc(C(=O)N(C)C)ccc1Nc1cc2c(-c3cnn(C)c3)cccc2cn1
InChIInChI=1S/C23H23N5O2/c1-27(2)23(29)15-8-9-20(21(10-15)30-4)26-22-11-19-16(12-24-22)6-5-7-18(19)17-13-25-28(3)14-17/h5-14H,1-4H3,(H,24,26)
InChIKeyWOGKCFJXLJWDFZ-UHFFFAOYSA-N
MW401.47 g/mol
LogP4.09
Rot. Bonds5

About 3-methoxy-N,N-dimethyl-4-[[5-(1-methylpyrazol-4-yl)isoquinolin-3-yl]amino]benzamide

3-methoxy-N,N-dimethyl-4-[[5-(1-methylpyrazol-4-yl)isoquinolin-3-yl]amino]benzamide (PubChem CID 73386865) has the molecular formula C23H23N5O2 and a molecular weight of 401.47 g/mol. Its IUPAC name is 3-methoxy-N,N-dimethyl-4-[[5-(1-methylpyrazol-4-yl)isoquinolin-3-yl]amino]benzamide.

Molecular Properties

Compound Name3-methoxy-N,N-dimethyl-4-[[5-(1-methylpyrazol-4-yl)isoquinolin-3-yl]amino]benzamide
PubChem CID73386865
Molecular FormulaC23H23N5O2
Molecular Weight401.47 g/mol
Exact Mass401.19
IUPAC Name3-methoxy-N,N-dimethyl-4-[[5-(1-methylpyrazol-4-yl)isoquinolin-3-yl]amino]benzamide
SMILESCOc1cc(C(=O)N(C)C)ccc1Nc1cc2c(-c3cnn(C)c3)cccc2cn1
InChIInChI=1S/C23H23N5O2/c1-27(2)23(29)15-8-9-20(21(10-15)30-4)26-22-11-19-16(12-24-22)6-5-7-18(19)17-13-25-28(3)14-17/h5-14H,1-4H3,(H,24,26)
InChIKeyWOGKCFJXLJWDFZ-UHFFFAOYSA-N
XLogP4.09
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N,N-dimethyl-4-[[5-(1-methylpyrazol-4-yl)isoquinolin-3-yl]amino]benzamide?
The IUPAC name of 3-methoxy-N,N-dimethyl-4-[[5-(1-methylpyrazol-4-yl)isoquinolin-3-yl]amino]benzamide (CID 73386865) is 3-methoxy-N,N-dimethyl-4-[[5-(1-methylpyrazol-4-yl)isoquinolin-3-yl]amino]benzamide.
What is the SMILES notation for 3-methoxy-N,N-dimethyl-4-[[5-(1-methylpyrazol-4-yl)isoquinolin-3-yl]amino]benzamide?
The canonical SMILES for 3-methoxy-N,N-dimethyl-4-[[5-(1-methylpyrazol-4-yl)isoquinolin-3-yl]amino]benzamide is COc1cc(C(=O)N(C)C)ccc1Nc1cc2c(-c3cnn(C)c3)cccc2cn1.
What is the InChIKey of 3-methoxy-N,N-dimethyl-4-[[5-(1-methylpyrazol-4-yl)isoquinolin-3-yl]amino]benzamide?
The InChIKey is WOGKCFJXLJWDFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2/c1-27(2)23(29)15-8-9-20(21(10-15)30-4)26-22-11-19-16(12-24-22)6-5-7-18(19)17-13-25-28(3)14-17/h5-14H,1-4H3,(H,24,26).
What are the key properties of 3-methoxy-N,N-dimethyl-4-[[5-(1-methylpyrazol-4-yl)isoquinolin-3-yl]amino]benzamide?
3-methoxy-N,N-dimethyl-4-[[5-(1-methylpyrazol-4-yl)isoquinolin-3-yl]amino]benzamide has a molecular weight of 401.47 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N,N-dimethyl-4-[[5-(1-methylpyrazol-4-yl)isoquinolin-3-yl]amino]benzamide is sourced from PubChem (CID 73386865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).