3-benzyl-N-cyclobutyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepine-6-carboxamide

C24H30N4O — CID 54671152

IUPAC3-benzyl-N-cyclobutyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepine-6-carboxamide
SMILESO=C(NC1CCC1)N1Cc2ccccc2N2CCN(Cc3ccccc3)CC2C1
InChIInChI=1S/C24H30N4O/c29-24(25-21-10-6-11-21)27-16-20-9-4-5-12-23(20)28-14-13-26(17-22(28)18-27)15-19-7-2-1-3-8-19/h1-5,7-9,12,21-22H,6,10-11,13-18H2,(H,25,29)
InChIKeyVJCOFFKQPJZZAU-UHFFFAOYSA-N
MW390.53 g/mol
LogP3.46
Rot. Bonds3

About 3-benzyl-N-cyclobutyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepine-6-carboxamide

3-benzyl-N-cyclobutyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepine-6-carboxamide (PubChem CID 54671152) has the molecular formula C24H30N4O and a molecular weight of 390.53 g/mol. Its IUPAC name is 3-benzyl-N-cyclobutyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepine-6-carboxamide.

Molecular Properties

Compound Name3-benzyl-N-cyclobutyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepine-6-carboxamide
PubChem CID54671152
Molecular FormulaC24H30N4O
Molecular Weight390.53 g/mol
Exact Mass390.24
IUPAC Name3-benzyl-N-cyclobutyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepine-6-carboxamide
SMILESO=C(NC1CCC1)N1Cc2ccccc2N2CCN(Cc3ccccc3)CC2C1
InChIInChI=1S/C24H30N4O/c29-24(25-21-10-6-11-21)27-16-20-9-4-5-12-23(20)28-14-13-26(17-22(28)18-27)15-19-7-2-1-3-8-19/h1-5,7-9,12,21-22H,6,10-11,13-18H2,(H,25,29)
InChIKeyVJCOFFKQPJZZAU-UHFFFAOYSA-N
XLogP3.46
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)-cyclobutylmethanone
CID 67001639
3-benzyl-N-(2-methylpropyl)-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepine-6-carboxamide
CID 54671057
3-benzyl-N-[3-(dimethylamino)propyl]-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepine-6-carboxamide
CID 67001787
(3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)-(1H-pyrazol-4-yl)methanone
CID 67001619
(3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)-(4-propan-2-ylpiperazin-1-yl)methanone
CID 54671056
1-(3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)-2-pyridin-3-ylethanone
CID 67001185
1-(1-benzylpiperidin-3-yl)-3-cyclobutylurea
CID 115617829
N-(1-benzylpiperidin-3-yl)-2-methyl-2,3-dihydroindole-1-carboxamide
CID 112824331
3-benzyl-6-[(2-chlorophenyl)methyl]-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepine
CID 67001454
4-[(3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)methyl]benzonitrile
CID 67001933
(4aR)-3-benzyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxylic acid
CID 68803609
N-(1-benzyl-4-methyl-1,4-diazepan-6-yl)-2,3-dihydroindole-1-carboxamide
CID 10808784

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-cyclobutyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepine-6-carboxamide?
The IUPAC name of 3-benzyl-N-cyclobutyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepine-6-carboxamide (CID 54671152) is 3-benzyl-N-cyclobutyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepine-6-carboxamide.
What is the SMILES notation for 3-benzyl-N-cyclobutyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepine-6-carboxamide?
The canonical SMILES for 3-benzyl-N-cyclobutyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepine-6-carboxamide is O=C(NC1CCC1)N1Cc2ccccc2N2CCN(Cc3ccccc3)CC2C1.
What is the InChIKey of 3-benzyl-N-cyclobutyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepine-6-carboxamide?
The InChIKey is VJCOFFKQPJZZAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O/c29-24(25-21-10-6-11-21)27-16-20-9-4-5-12-23(20)28-14-13-26(17-22(28)18-27)15-19-7-2-1-3-8-19/h1-5,7-9,12,21-22H,6,10-11,13-18H2,(H,25,29).
What are the key properties of 3-benzyl-N-cyclobutyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepine-6-carboxamide?
3-benzyl-N-cyclobutyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepine-6-carboxamide has a molecular weight of 390.53 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-cyclobutyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepine-6-carboxamide is sourced from PubChem (CID 54671152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).