(3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)-(4-propan-2-ylpiperazin-1-yl)methanone

C27H37N5O — CID 54671056

IUPAC(3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)-(4-propan-2-ylpiperazin-1-yl)methanone
SMILESCC(C)N1CCN(C(=O)N2Cc3ccccc3N3CCN(Cc4ccccc4)CC3C2)CC1
InChIInChI=1S/C27H37N5O/c1-22(2)29-13-15-30(16-14-29)27(33)31-19-24-10-6-7-11-26(24)32-17-12-28(20-25(32)21-31)18-23-8-4-3-5-9-23/h3-11,22,25H,12-21H2,1-2H3
InChIKeyQIEXWWOSPAGONM-UHFFFAOYSA-N
MW447.63 g/mol
LogP3.34
Rot. Bonds3

About (3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)-(4-propan-2-ylpiperazin-1-yl)methanone

(3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)-(4-propan-2-ylpiperazin-1-yl)methanone (PubChem CID 54671056) has the molecular formula C27H37N5O and a molecular weight of 447.63 g/mol. Its IUPAC name is (3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)-(4-propan-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)-(4-propan-2-ylpiperazin-1-yl)methanone
PubChem CID54671056
Molecular FormulaC27H37N5O
Molecular Weight447.63 g/mol
Exact Mass447.30
IUPAC Name(3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)-(4-propan-2-ylpiperazin-1-yl)methanone
SMILESCC(C)N1CCN(C(=O)N2Cc3ccccc3N3CCN(Cc4ccccc4)CC3C2)CC1
InChIInChI=1S/C27H37N5O/c1-22(2)29-13-15-30(16-14-29)27(33)31-19-24-10-6-7-11-26(24)32-17-12-28(20-25(32)21-31)18-23-8-4-3-5-9-23/h3-11,22,25H,12-21H2,1-2H3
InChIKeyQIEXWWOSPAGONM-UHFFFAOYSA-N
XLogP3.34
TPSA33.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.63
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)-(4-propan-2-ylpiperazin-1-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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)-cyclobutylmethanone
CID 67001639
3-benzyl-N-cyclobutyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepine-6-carboxamide
CID 54671152
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-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
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-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
1-[9-[1-[(4-chlorophenyl)methyl]azetidine-3-carbonyl]-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-methoxyethanone
CID 110065613
(4-benzylpiperazin-1-yl)-pyrrolidin-1-ylmethanone
CID 108987856

Frequently Asked Questions

What is the IUPAC name of (3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)-(4-propan-2-ylpiperazin-1-yl)methanone?
The IUPAC name of (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) is (3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)-(4-propan-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for (3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)-(4-propan-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for (3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)-(4-propan-2-ylpiperazin-1-yl)methanone is CC(C)N1CCN(C(=O)N2Cc3ccccc3N3CCN(Cc4ccccc4)CC3C2)CC1.
What is the InChIKey of (3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)-(4-propan-2-ylpiperazin-1-yl)methanone?
The InChIKey is QIEXWWOSPAGONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O/c1-22(2)29-13-15-30(16-14-29)27(33)31-19-24-10-6-7-11-26(24)32-17-12-28(20-25(32)21-31)18-23-8-4-3-5-9-23/h3-11,22,25H,12-21H2,1-2H3.
What are the key properties of (3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)-(4-propan-2-ylpiperazin-1-yl)methanone?
(3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)-(4-propan-2-ylpiperazin-1-yl)methanone has a molecular weight of 447.63 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)-(4-propan-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 54671056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).