6-(4-tert-butylphenyl)-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile;6-[4-(hydroxymethyl)phenyl]-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile

C41H36N6O3 — CID 90036694

IUPAC6-(4-tert-butylphenyl)-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile;6-[4-(hydroxymethyl)phenyl]-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile
SMILESCC(C)(C)c1ccc(-c2cc(C#N)cc3cc4n(c23)CCNC4=O)cc1.N#Cc1cc(-c2ccc(CO)cc2)c2c(c1)cc1n2CCNC1=O
InChIInChI=1S/C22H21N3O.C19H15N3O2/c1-22(2,3)17-6-4-15(5-7-17)18-11-14(13-23)10-16-12-19-21(26)24-8-9-25(19)20(16)18;20-10-13-7-15-9-17-19(24)21-5-6-22(17)18(15)16(8-13)14-3-1-12(11-23)2-4-14/h4-7,10-12H,8-9H2,1-3H3,(H,24,26);1-4,7-9,23H,5-6,11H2,(H,21,24)
InChIKeyBVAUDMQVYSEFJT-UHFFFAOYSA-N
MW660.78 g/mol
LogP6.64
Rot. Bonds3

About 6-(4-tert-butylphenyl)-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile;6-[4-(hydroxymethyl)phenyl]-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile

6-(4-tert-butylphenyl)-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile;6-[4-(hydroxymethyl)phenyl]-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile (PubChem CID 90036694) has the molecular formula C41H36N6O3 and a molecular weight of 660.78 g/mol. Its IUPAC name is 6-(4-tert-butylphenyl)-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile;6-[4-(hydroxymethyl)phenyl]-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile.

Molecular Properties

Compound Name6-(4-tert-butylphenyl)-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile;6-[4-(hydroxymethyl)phenyl]-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile
PubChem CID90036694
Molecular FormulaC41H36N6O3
Molecular Weight660.78 g/mol
Exact Mass660.28
IUPAC Name6-(4-tert-butylphenyl)-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile;6-[4-(hydroxymethyl)phenyl]-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile
SMILESCC(C)(C)c1ccc(-c2cc(C#N)cc3cc4n(c23)CCNC4=O)cc1.N#Cc1cc(-c2ccc(CO)cc2)c2c(c1)cc1n2CCNC1=O
InChIInChI=1S/C22H21N3O.C19H15N3O2/c1-22(2,3)17-6-4-15(5-7-17)18-11-14(13-23)10-16-12-19-21(26)24-8-9-25(19)20(16)18;20-10-13-7-15-9-17-19(24)21-5-6-22(17)18(15)16(8-13)14-3-1-12(11-23)2-4-14/h4-7,10-12H,8-9H2,1-3H3,(H,24,26);1-4,7-9,23H,5-6,11H2,(H,21,24)
InChIKeyBVAUDMQVYSEFJT-UHFFFAOYSA-N
XLogP6.64
TPSA135.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.78
LogP ≤ 56.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(4-tert-butylphenyl)-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile;6-[4-(hydroxymethyl)phenyl]-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile?
The IUPAC name of 6-(4-tert-butylphenyl)-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile;6-[4-(hydroxymethyl)phenyl]-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile (CID 90036694) is 6-(4-tert-butylphenyl)-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile;6-[4-(hydroxymethyl)phenyl]-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile.
What is the SMILES notation for 6-(4-tert-butylphenyl)-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile;6-[4-(hydroxymethyl)phenyl]-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile?
The canonical SMILES for 6-(4-tert-butylphenyl)-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile;6-[4-(hydroxymethyl)phenyl]-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile is CC(C)(C)c1ccc(-c2cc(C#N)cc3cc4n(c23)CCNC4=O)cc1.N#Cc1cc(-c2ccc(CO)cc2)c2c(c1)cc1n2CCNC1=O.
What is the InChIKey of 6-(4-tert-butylphenyl)-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile;6-[4-(hydroxymethyl)phenyl]-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile?
The InChIKey is BVAUDMQVYSEFJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O.C19H15N3O2/c1-22(2,3)17-6-4-15(5-7-17)18-11-14(13-23)10-16-12-19-21(26)24-8-9-25(19)20(16)18;20-10-13-7-15-9-17-19(24)21-5-6-22(17)18(15)16(8-13)14-3-1-12(11-23)2-4-14/h4-7,10-12H,8-9H2,1-3H3,(H,24,26);1-4,7-9,23H,5-6,11H2,(H,21,24).
What are the key properties of 6-(4-tert-butylphenyl)-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile;6-[4-(hydroxymethyl)phenyl]-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile?
6-(4-tert-butylphenyl)-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile;6-[4-(hydroxymethyl)phenyl]-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile has a molecular weight of 660.78 g/mol, XLogP of 6.64, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-tert-butylphenyl)-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile;6-[4-(hydroxymethyl)phenyl]-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile is sourced from PubChem (CID 90036694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).