3-(oxan-4-ylamino)-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)pyrazine-2-carboxamide

C21H27N5O3 — CID 24936930

IUPAC3-(oxan-4-ylamino)-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)pyrazine-2-carboxamide
SMILESCc1cn(-c2cnc(C(N)=O)c(NC3CCOCC3)n2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C21H27N5O3/c1-12-11-26(14-8-21(2,3)9-15(27)17(12)14)16-10-23-18(19(22)28)20(25-16)24-13-4-6-29-7-5-13/h10-11,13H,4-9H2,1-3H3,(H2,22,28)(H,24,25)
InChIKeyFRISSAKDIPFJPZ-UHFFFAOYSA-N
MW397.48 g/mol
LogP2.42
Rot. Bonds4

About 3-(oxan-4-ylamino)-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)pyrazine-2-carboxamide

3-(oxan-4-ylamino)-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)pyrazine-2-carboxamide (PubChem CID 24936930) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is 3-(oxan-4-ylamino)-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-(oxan-4-ylamino)-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)pyrazine-2-carboxamide
PubChem CID24936930
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC Name3-(oxan-4-ylamino)-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)pyrazine-2-carboxamide
SMILESCc1cn(-c2cnc(C(N)=O)c(NC3CCOCC3)n2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C21H27N5O3/c1-12-11-26(14-8-21(2,3)9-15(27)17(12)14)16-10-23-18(19(22)28)20(25-16)24-13-4-6-29-7-5-13/h10-11,13H,4-9H2,1-3H3,(H2,22,28)(H,24,25)
InChIKeyFRISSAKDIPFJPZ-UHFFFAOYSA-N
XLogP2.42
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(oxan-4-ylamino)-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)pyrazine-2-carboxamide?
The IUPAC name of 3-(oxan-4-ylamino)-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)pyrazine-2-carboxamide (CID 24936930) is 3-(oxan-4-ylamino)-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)pyrazine-2-carboxamide.
What is the SMILES notation for 3-(oxan-4-ylamino)-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)pyrazine-2-carboxamide?
The canonical SMILES for 3-(oxan-4-ylamino)-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)pyrazine-2-carboxamide is Cc1cn(-c2cnc(C(N)=O)c(NC3CCOCC3)n2)c2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 3-(oxan-4-ylamino)-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)pyrazine-2-carboxamide?
The InChIKey is FRISSAKDIPFJPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-12-11-26(14-8-21(2,3)9-15(27)17(12)14)16-10-23-18(19(22)28)20(25-16)24-13-4-6-29-7-5-13/h10-11,13H,4-9H2,1-3H3,(H2,22,28)(H,24,25).
What are the key properties of 3-(oxan-4-ylamino)-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)pyrazine-2-carboxamide?
3-(oxan-4-ylamino)-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)pyrazine-2-carboxamide has a molecular weight of 397.48 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxan-4-ylamino)-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)pyrazine-2-carboxamide is sourced from PubChem (CID 24936930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).