8,9-dimethyl-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one

C21H28N8O2 — CID 53383705

IUPAC8,9-dimethyl-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one
SMILESCc1cc2c(cc1C)-n1nnnc1C(N1CCN(CC(=O)N3CCCC3)CC1)C(=O)N2
InChIInChI=1S/C21H28N8O2/c1-14-11-16-17(12-15(14)2)29-20(23-24-25-29)19(21(31)22-16)28-9-7-26(8-10-28)13-18(30)27-5-3-4-6-27/h11-12,19H,3-10,13H2,1-2H3,(H,22,31)
InChIKeyDAAUQEREXPCPQE-UHFFFAOYSA-N
MW424.51 g/mol
LogP0.51
Rot. Bonds3

About 8,9-dimethyl-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one

8,9-dimethyl-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one (PubChem CID 53383705) has the molecular formula C21H28N8O2 and a molecular weight of 424.51 g/mol. Its IUPAC name is 8,9-dimethyl-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one.

Molecular Properties

Compound Name8,9-dimethyl-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one
PubChem CID53383705
Molecular FormulaC21H28N8O2
Molecular Weight424.51 g/mol
Exact Mass424.23
IUPAC Name8,9-dimethyl-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one
SMILESCc1cc2c(cc1C)-n1nnnc1C(N1CCN(CC(=O)N3CCCC3)CC1)C(=O)N2
InChIInChI=1S/C21H28N8O2/c1-14-11-16-17(12-15(14)2)29-20(23-24-25-29)19(21(31)22-16)28-9-7-26(8-10-28)13-18(30)27-5-3-4-6-27/h11-12,19H,3-10,13H2,1-2H3,(H,22,31)
InChIKeyDAAUQEREXPCPQE-UHFFFAOYSA-N
XLogP0.51
TPSA99.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 8,9-dimethyl-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one with MolForge

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Related Compounds

N-((1-(3,4-dimethylphenyl)-1H-tetrazol-5-yl)methyl)-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 16030217
N-((1-(3,4-dimethylphenyl)-1H-tetrazol-5-yl)methyl)-5-oxo-1-(p-tolyl)pyrrolidine-3-carboxamide
CID 16030221
Benzyl 4-(8,9-dimethyl-5-oxo-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-4-yl)piperazine-1-carboxylate
CID 53383698
1-(3,4-Dimethylphenyl)-N-{[1-(3,4-dimethylphenyl)-1H-1,2,3,4-tetrazol-5-YL]methyl}-5-oxopyrrolidine-3-carboxamide
CID 16030225
4-[4-(2,3-Dimethylphenyl)piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one
CID 53383682
4-[4-(2,5-Dimethylphenyl)piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one
CID 53383683
4-[4-[2-Nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one
CID 53383695
4-(Dibenzylamino)-8,9-dimethyl-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one
CID 53383699
4-[Benzyl(methyl)amino]-8,9-dimethyl-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one
CID 53383701
8,9-Dimethyl-4-[methyl(2-phenylethyl)amino]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one
CID 53383702
4-[4-(2-Fluorophenyl)piperazin-1-yl]-8,9-dimethyl-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one
CID 53383706
6,7-dimethyl-3-(1-pentyltetrazol-5-yl)-1H-quinoxalin-2-one
CID 136153821

Frequently Asked Questions

What is the IUPAC name of 8,9-dimethyl-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one?
The IUPAC name of 8,9-dimethyl-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one (CID 53383705) is 8,9-dimethyl-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one.
What is the SMILES notation for 8,9-dimethyl-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one?
The canonical SMILES for 8,9-dimethyl-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one is Cc1cc2c(cc1C)-n1nnnc1C(N1CCN(CC(=O)N3CCCC3)CC1)C(=O)N2.
What is the InChIKey of 8,9-dimethyl-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one?
The InChIKey is DAAUQEREXPCPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N8O2/c1-14-11-16-17(12-15(14)2)29-20(23-24-25-29)19(21(31)22-16)28-9-7-26(8-10-28)13-18(30)27-5-3-4-6-27/h11-12,19H,3-10,13H2,1-2H3,(H,22,31).
What are the key properties of 8,9-dimethyl-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one?
8,9-dimethyl-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one has a molecular weight of 424.51 g/mol, XLogP of 0.51, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9-dimethyl-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one is sourced from PubChem (CID 53383705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).