3-[[1-(2-methylpropyl)piperidin-4-yl]amino]-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)pyrazine-2-carboxamide

C25H36N6O2 — CID 24937063

IUPAC3-[[1-(2-methylpropyl)piperidin-4-yl]amino]-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)pyrazine-2-carboxamide
SMILESCc1cn(-c2cnc(C(N)=O)c(NC3CCN(CC(C)C)CC3)n2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C25H36N6O2/c1-15(2)13-30-8-6-17(7-9-30)28-24-22(23(26)33)27-12-20(29-24)31-14-16(3)21-18(31)10-25(4,5)11-19(21)32/h12,14-15,17H,6-11,13H2,1-5H3,(H2,26,33)(H,28,29)
InChIKeyVFORFUYBWGBCFS-UHFFFAOYSA-N
MW452.60 g/mol
LogP3.36
Rot. Bonds6

About 3-[[1-(2-methylpropyl)piperidin-4-yl]amino]-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)pyrazine-2-carboxamide

3-[[1-(2-methylpropyl)piperidin-4-yl]amino]-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)pyrazine-2-carboxamide (PubChem CID 24937063) has the molecular formula C25H36N6O2 and a molecular weight of 452.60 g/mol. Its IUPAC name is 3-[[1-(2-methylpropyl)piperidin-4-yl]amino]-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-[[1-(2-methylpropyl)piperidin-4-yl]amino]-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)pyrazine-2-carboxamide
PubChem CID24937063
Molecular FormulaC25H36N6O2
Molecular Weight452.60 g/mol
Exact Mass452.29
IUPAC Name3-[[1-(2-methylpropyl)piperidin-4-yl]amino]-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)pyrazine-2-carboxamide
SMILESCc1cn(-c2cnc(C(N)=O)c(NC3CCN(CC(C)C)CC3)n2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C25H36N6O2/c1-15(2)13-30-8-6-17(7-9-30)28-24-22(23(26)33)27-12-20(29-24)31-14-16(3)21-18(31)10-25(4,5)11-19(21)32/h12,14-15,17H,6-11,13H2,1-5H3,(H2,26,33)(H,28,29)
InChIKeyVFORFUYBWGBCFS-UHFFFAOYSA-N
XLogP3.36
TPSA106.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-methylpropyl)piperidin-4-yl]amino]-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)pyrazine-2-carboxamide?
The IUPAC name of 3-[[1-(2-methylpropyl)piperidin-4-yl]amino]-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)pyrazine-2-carboxamide (CID 24937063) is 3-[[1-(2-methylpropyl)piperidin-4-yl]amino]-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)pyrazine-2-carboxamide.
What is the SMILES notation for 3-[[1-(2-methylpropyl)piperidin-4-yl]amino]-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)pyrazine-2-carboxamide?
The canonical SMILES for 3-[[1-(2-methylpropyl)piperidin-4-yl]amino]-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)pyrazine-2-carboxamide is Cc1cn(-c2cnc(C(N)=O)c(NC3CCN(CC(C)C)CC3)n2)c2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 3-[[1-(2-methylpropyl)piperidin-4-yl]amino]-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)pyrazine-2-carboxamide?
The InChIKey is VFORFUYBWGBCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N6O2/c1-15(2)13-30-8-6-17(7-9-30)28-24-22(23(26)33)27-12-20(29-24)31-14-16(3)21-18(31)10-25(4,5)11-19(21)32/h12,14-15,17H,6-11,13H2,1-5H3,(H2,26,33)(H,28,29).
What are the key properties of 3-[[1-(2-methylpropyl)piperidin-4-yl]amino]-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)pyrazine-2-carboxamide?
3-[[1-(2-methylpropyl)piperidin-4-yl]amino]-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)pyrazine-2-carboxamide has a molecular weight of 452.60 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2-methylpropyl)piperidin-4-yl]amino]-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)pyrazine-2-carboxamide is sourced from PubChem (CID 24937063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).