2-(3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)-1-pyridin-3-ylethanone

C26H28N4O — CID 54670494

IUPAC2-(3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)-1-pyridin-3-ylethanone
SMILESO=C(CN1Cc2ccccc2N2CCN(Cc3ccccc3)CC2C1)c1cccnc1
InChIInChI=1S/C26H28N4O/c31-26(22-10-6-12-27-15-22)20-29-17-23-9-4-5-11-25(23)30-14-13-28(18-24(30)19-29)16-21-7-2-1-3-8-21/h1-12,15,24H,13-14,16-20H2
InChIKeyHHWIAKYVBURWLW-UHFFFAOYSA-N
MW412.54 g/mol
LogP3.47
Rot. Bonds5

About 2-(3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)-1-pyridin-3-ylethanone

2-(3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)-1-pyridin-3-ylethanone (PubChem CID 54670494) has the molecular formula C26H28N4O and a molecular weight of 412.54 g/mol. Its IUPAC name is 2-(3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)-1-pyridin-3-ylethanone.

Molecular Properties

Compound Name2-(3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)-1-pyridin-3-ylethanone
PubChem CID54670494
Molecular FormulaC26H28N4O
Molecular Weight412.54 g/mol
Exact Mass412.23
IUPAC Name2-(3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)-1-pyridin-3-ylethanone
SMILESO=C(CN1Cc2ccccc2N2CCN(Cc3ccccc3)CC2C1)c1cccnc1
InChIInChI=1S/C26H28N4O/c31-26(22-10-6-12-27-15-22)20-29-17-23-9-4-5-11-25(23)30-14-13-28(18-24(30)19-29)16-21-7-2-1-3-8-21/h1-12,15,24H,13-14,16-20H2
InChIKeyHHWIAKYVBURWLW-UHFFFAOYSA-N
XLogP3.47
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)-2-pyridin-3-ylethanone
CID 67001185
(3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)-cyclobutylmethanone
CID 67001639
(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
3-benzyl-6-[(2-chlorophenyl)methyl]-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepine
CID 67001454
3-benzyl-N-cyclobutyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepine-6-carboxamide
CID 54671152
2-(13-benzyl-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-yl)-1-(4-chlorophenyl)ethanone
CID 54670312
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
3-benzyl-N-(2-methylpropyl)-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepine-6-carboxamide
CID 54671057
N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]pyridine-3-carboxamide
CID 55646921
3-benzyl-N-[3-(dimethylamino)propyl]-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepine-6-carboxamide
CID 67001787

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)-1-pyridin-3-ylethanone?
The IUPAC name of 2-(3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)-1-pyridin-3-ylethanone (CID 54670494) is 2-(3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)-1-pyridin-3-ylethanone.
What is the SMILES notation for 2-(3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)-1-pyridin-3-ylethanone?
The canonical SMILES for 2-(3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)-1-pyridin-3-ylethanone is O=C(CN1Cc2ccccc2N2CCN(Cc3ccccc3)CC2C1)c1cccnc1.
What is the InChIKey of 2-(3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)-1-pyridin-3-ylethanone?
The InChIKey is HHWIAKYVBURWLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O/c31-26(22-10-6-12-27-15-22)20-29-17-23-9-4-5-11-25(23)30-14-13-28(18-24(30)19-29)16-21-7-2-1-3-8-21/h1-12,15,24H,13-14,16-20H2.
What are the key properties of 2-(3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)-1-pyridin-3-ylethanone?
2-(3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)-1-pyridin-3-ylethanone has a molecular weight of 412.54 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)-1-pyridin-3-ylethanone is sourced from PubChem (CID 54670494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).