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

C26H28N4O — CID 67001185

IUPAC1-(3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)-2-pyridin-3-ylethanone
SMILESO=C(Cc1cccnc1)N1Cc2ccccc2N2CCN(Cc3ccccc3)CC2C1
InChIInChI=1S/C26H28N4O/c31-26(15-22-9-6-12-27-16-22)29-18-23-10-4-5-11-25(23)30-14-13-28(19-24(30)20-29)17-21-7-2-1-3-8-21/h1-12,16,24H,13-15,17-20H2
InChIKeyYNGMSDAKURRWLK-UHFFFAOYSA-N
MW412.54 g/mol
LogP3.36
Rot. Bonds4

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

1-(3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)-2-pyridin-3-ylethanone (PubChem CID 67001185) has the molecular formula C26H28N4O and a molecular weight of 412.54 g/mol. Its IUPAC name is 1-(3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)-2-pyridin-3-ylethanone.

Molecular Properties

Compound Name1-(3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)-2-pyridin-3-ylethanone
PubChem CID67001185
Molecular FormulaC26H28N4O
Molecular Weight412.54 g/mol
Exact Mass412.23
IUPAC Name1-(3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)-2-pyridin-3-ylethanone
SMILESO=C(Cc1cccnc1)N1Cc2ccccc2N2CCN(Cc3ccccc3)CC2C1
InChIInChI=1S/C26H28N4O/c31-26(15-22-9-6-12-27-16-22)29-18-23-10-4-5-11-25(23)30-14-13-28(19-24(30)20-29)17-21-7-2-1-3-8-21/h1-12,16,24H,13-15,17-20H2
InChIKeyYNGMSDAKURRWLK-UHFFFAOYSA-N
XLogP3.36
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)-1-pyridin-3-ylethanone
CID 54670494
(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-N-cyclobutyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepine-6-carboxamide
CID 54671152
3-benzyl-N-(2-methylpropyl)-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepine-6-carboxamide
CID 54671057
(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-[3-(dimethylamino)propyl]-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepine-6-carboxamide
CID 67001787
(8aR)-2-cyclohexyl-7-(pyridin-3-ylmethyl)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
CID 75537127
4-[(3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)methyl]benzonitrile
CID 67001933
2-[2-[11-acetyl-17-(pyridin-3-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-oxoethoxy]acetic acid
CID 110071639
2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]benzoic acid
CID 25408292

Frequently Asked Questions

What is the IUPAC name of 1-(3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)-2-pyridin-3-ylethanone?
The IUPAC name of 1-(3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)-2-pyridin-3-ylethanone (CID 67001185) is 1-(3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)-2-pyridin-3-ylethanone.
What is the SMILES notation for 1-(3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)-2-pyridin-3-ylethanone?
The canonical SMILES for 1-(3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)-2-pyridin-3-ylethanone is O=C(Cc1cccnc1)N1Cc2ccccc2N2CCN(Cc3ccccc3)CC2C1.
What is the InChIKey of 1-(3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)-2-pyridin-3-ylethanone?
The InChIKey is YNGMSDAKURRWLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O/c31-26(15-22-9-6-12-27-16-22)29-18-23-10-4-5-11-25(23)30-14-13-28(19-24(30)20-29)17-21-7-2-1-3-8-21/h1-12,16,24H,13-15,17-20H2.
What are the key properties of 1-(3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)-2-pyridin-3-ylethanone?
1-(3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)-2-pyridin-3-ylethanone has a molecular weight of 412.54 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)-2-pyridin-3-ylethanone is sourced from PubChem (CID 67001185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).