1-(3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-2-(2-methyl-3,5,7,7a-tetrahydro-1H-imidazo[1,5-c]imidazol-6-yl)butan-1-one

C21H29N5O — CID 139419200

IUPAC1-(3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-2-(2-methyl-3,5,7,7a-tetrahydro-1H-imidazo[1,5-c]imidazol-6-yl)butan-1-one
SMILESCCC(C(=O)N1CCn2c(cc3ccccc32)C1)N1CC2CN(C)CN2C1
InChIInChI=1S/C21H29N5O/c1-3-19(24-13-18-11-22(2)14-25(18)15-24)21(27)23-8-9-26-17(12-23)10-16-6-4-5-7-20(16)26/h4-7,10,18-19H,3,8-9,11-15H2,1-2H3
InChIKeyDWZICIPOSGEPKT-UHFFFAOYSA-N
MW367.50 g/mol
LogP1.61
Rot. Bonds3

About 1-(3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-2-(2-methyl-3,5,7,7a-tetrahydro-1H-imidazo[1,5-c]imidazol-6-yl)butan-1-one

1-(3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-2-(2-methyl-3,5,7,7a-tetrahydro-1H-imidazo[1,5-c]imidazol-6-yl)butan-1-one (PubChem CID 139419200) has the molecular formula C21H29N5O and a molecular weight of 367.50 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-2-(2-methyl-3,5,7,7a-tetrahydro-1H-imidazo[1,5-c]imidazol-6-yl)butan-1-one.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-2-(2-methyl-3,5,7,7a-tetrahydro-1H-imidazo[1,5-c]imidazol-6-yl)butan-1-one
PubChem CID139419200
Molecular FormulaC21H29N5O
Molecular Weight367.50 g/mol
Exact Mass367.24
IUPAC Name1-(3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-2-(2-methyl-3,5,7,7a-tetrahydro-1H-imidazo[1,5-c]imidazol-6-yl)butan-1-one
SMILESCCC(C(=O)N1CCn2c(cc3ccccc32)C1)N1CC2CN(C)CN2C1
InChIInChI=1S/C21H29N5O/c1-3-19(24-13-18-11-22(2)14-25(18)15-24)21(27)23-8-9-26-17(12-23)10-16-6-4-5-7-20(16)26/h4-7,10,18-19H,3,8-9,11-15H2,1-2H3
InChIKeyDWZICIPOSGEPKT-UHFFFAOYSA-N
XLogP1.61
TPSA34.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-2-(2-methyl-3,5,7,7a-tetrahydro-1H-imidazo[1,5-c]imidazol-6-yl)butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-2-(2-methyl-3,5,7,7a-tetrahydro-1H-imidazo[1,5-c]imidazol-6-yl)butan-1-one?
The IUPAC name of 1-(3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-2-(2-methyl-3,5,7,7a-tetrahydro-1H-imidazo[1,5-c]imidazol-6-yl)butan-1-one (CID 139419200) is 1-(3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-2-(2-methyl-3,5,7,7a-tetrahydro-1H-imidazo[1,5-c]imidazol-6-yl)butan-1-one.
What is the SMILES notation for 1-(3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-2-(2-methyl-3,5,7,7a-tetrahydro-1H-imidazo[1,5-c]imidazol-6-yl)butan-1-one?
The canonical SMILES for 1-(3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-2-(2-methyl-3,5,7,7a-tetrahydro-1H-imidazo[1,5-c]imidazol-6-yl)butan-1-one is CCC(C(=O)N1CCn2c(cc3ccccc32)C1)N1CC2CN(C)CN2C1.
What is the InChIKey of 1-(3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-2-(2-methyl-3,5,7,7a-tetrahydro-1H-imidazo[1,5-c]imidazol-6-yl)butan-1-one?
The InChIKey is DWZICIPOSGEPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O/c1-3-19(24-13-18-11-22(2)14-25(18)15-24)21(27)23-8-9-26-17(12-23)10-16-6-4-5-7-20(16)26/h4-7,10,18-19H,3,8-9,11-15H2,1-2H3.
What are the key properties of 1-(3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-2-(2-methyl-3,5,7,7a-tetrahydro-1H-imidazo[1,5-c]imidazol-6-yl)butan-1-one?
1-(3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-2-(2-methyl-3,5,7,7a-tetrahydro-1H-imidazo[1,5-c]imidazol-6-yl)butan-1-one has a molecular weight of 367.50 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-2-(2-methyl-3,5,7,7a-tetrahydro-1H-imidazo[1,5-c]imidazol-6-yl)butan-1-one is sourced from PubChem (CID 139419200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).