1-methyl-N-[6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-yl]piperidine-4-carboxamide

C23H28N6O — CID 138586301

IUPAC1-methyl-N-[6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-yl]piperidine-4-carboxamide
SMILESCC(C)Nc1cncc(-c2ccc3cnc(NC(=O)C4CCN(C)CC4)cc3c2)n1
InChIInChI=1S/C23H28N6O/c1-15(2)26-22-14-24-13-20(27-22)17-4-5-18-12-25-21(11-19(18)10-17)28-23(30)16-6-8-29(3)9-7-16/h4-5,10-16H,6-9H2,1-3H3,(H,26,27)(H,25,28,30)
InChIKeyLINDYKITQAPMJX-UHFFFAOYSA-N
MW404.52 g/mol
LogP3.79
Rot. Bonds5

About 1-methyl-N-[6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-yl]piperidine-4-carboxamide

1-methyl-N-[6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-yl]piperidine-4-carboxamide (PubChem CID 138586301) has the molecular formula C23H28N6O and a molecular weight of 404.52 g/mol. Its IUPAC name is 1-methyl-N-[6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-yl]piperidine-4-carboxamide
PubChem CID138586301
Molecular FormulaC23H28N6O
Molecular Weight404.52 g/mol
Exact Mass404.23
IUPAC Name1-methyl-N-[6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-yl]piperidine-4-carboxamide
SMILESCC(C)Nc1cncc(-c2ccc3cnc(NC(=O)C4CCN(C)CC4)cc3c2)n1
InChIInChI=1S/C23H28N6O/c1-15(2)26-22-14-24-13-20(27-22)17-4-5-18-12-25-21(11-19(18)10-17)28-23(30)16-6-8-29(3)9-7-16/h4-5,10-16H,6-9H2,1-3H3,(H,26,27)(H,25,28,30)
InChIKeyLINDYKITQAPMJX-UHFFFAOYSA-N
XLogP3.79
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-yl]piperidine-4-carboxamide?
The IUPAC name of 1-methyl-N-[6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-yl]piperidine-4-carboxamide (CID 138586301) is 1-methyl-N-[6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-methyl-N-[6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-methyl-N-[6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-yl]piperidine-4-carboxamide is CC(C)Nc1cncc(-c2ccc3cnc(NC(=O)C4CCN(C)CC4)cc3c2)n1.
What is the InChIKey of 1-methyl-N-[6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-yl]piperidine-4-carboxamide?
The InChIKey is LINDYKITQAPMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O/c1-15(2)26-22-14-24-13-20(27-22)17-4-5-18-12-25-21(11-19(18)10-17)28-23(30)16-6-8-29(3)9-7-16/h4-5,10-16H,6-9H2,1-3H3,(H,26,27)(H,25,28,30).
What are the key properties of 1-methyl-N-[6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-yl]piperidine-4-carboxamide?
1-methyl-N-[6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-yl]piperidine-4-carboxamide has a molecular weight of 404.52 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-yl]piperidine-4-carboxamide is sourced from PubChem (CID 138586301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).