3-(1-methylpiperidin-4-yl)-N-[6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-yl]benzamide

C29H32N6O — CID 138586313

IUPAC3-(1-methylpiperidin-4-yl)-N-[6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-yl]benzamide
SMILESCC(C)Nc1cncc(-c2ccc3cnc(NC(=O)c4cccc(C5CCN(C)CC5)c4)cc3c2)n1
InChIInChI=1S/C29H32N6O/c1-19(2)32-28-18-30-17-26(33-28)22-7-8-24-16-31-27(15-25(24)14-22)34-29(36)23-6-4-5-21(13-23)20-9-11-35(3)12-10-20/h4-8,13-20H,9-12H2,1-3H3,(H,32,33)(H,31,34,36)
InChIKeyAZVGDWMIWNETNG-UHFFFAOYSA-N
MW480.62 g/mol
LogP5.57
Rot. Bonds6

About 3-(1-methylpiperidin-4-yl)-N-[6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-yl]benzamide

3-(1-methylpiperidin-4-yl)-N-[6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-yl]benzamide (PubChem CID 138586313) has the molecular formula C29H32N6O and a molecular weight of 480.62 g/mol. Its IUPAC name is 3-(1-methylpiperidin-4-yl)-N-[6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-yl]benzamide.

Molecular Properties

Compound Name3-(1-methylpiperidin-4-yl)-N-[6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-yl]benzamide
PubChem CID138586313
Molecular FormulaC29H32N6O
Molecular Weight480.62 g/mol
Exact Mass480.26
IUPAC Name3-(1-methylpiperidin-4-yl)-N-[6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-yl]benzamide
SMILESCC(C)Nc1cncc(-c2ccc3cnc(NC(=O)c4cccc(C5CCN(C)CC5)c4)cc3c2)n1
InChIInChI=1S/C29H32N6O/c1-19(2)32-28-18-30-17-26(33-28)22-7-8-24-16-31-27(15-25(24)14-22)34-29(36)23-6-4-5-21(13-23)20-9-11-35(3)12-10-20/h4-8,13-20H,9-12H2,1-3H3,(H,32,33)(H,31,34,36)
InChIKeyAZVGDWMIWNETNG-UHFFFAOYSA-N
XLogP5.57
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.62
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpiperidin-4-yl)-N-[6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-yl]benzamide?
The IUPAC name of 3-(1-methylpiperidin-4-yl)-N-[6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-yl]benzamide (CID 138586313) is 3-(1-methylpiperidin-4-yl)-N-[6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-yl]benzamide.
What is the SMILES notation for 3-(1-methylpiperidin-4-yl)-N-[6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-yl]benzamide?
The canonical SMILES for 3-(1-methylpiperidin-4-yl)-N-[6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-yl]benzamide is CC(C)Nc1cncc(-c2ccc3cnc(NC(=O)c4cccc(C5CCN(C)CC5)c4)cc3c2)n1.
What is the InChIKey of 3-(1-methylpiperidin-4-yl)-N-[6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-yl]benzamide?
The InChIKey is AZVGDWMIWNETNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O/c1-19(2)32-28-18-30-17-26(33-28)22-7-8-24-16-31-27(15-25(24)14-22)34-29(36)23-6-4-5-21(13-23)20-9-11-35(3)12-10-20/h4-8,13-20H,9-12H2,1-3H3,(H,32,33)(H,31,34,36).
What are the key properties of 3-(1-methylpiperidin-4-yl)-N-[6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-yl]benzamide?
3-(1-methylpiperidin-4-yl)-N-[6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-yl]benzamide has a molecular weight of 480.62 g/mol, XLogP of 5.57, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpiperidin-4-yl)-N-[6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-yl]benzamide is sourced from PubChem (CID 138586313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).