bis(4-[(3S)-4-methyl-3-(2-phenylethyl)piperazin-1-yl]-2-propan-2-yl-10H-triazolo[4,5-b][1,5]benzodiazepine);hydrate;tetrahydrochloride

C50H68Cl4N14O — CID 137194528

IUPACbis(4-[(3S)-4-methyl-3-(2-phenylethyl)piperazin-1-yl]-2-propan-2-yl-10H-triazolo[4,5-b][1,5]benzodiazepine);hydrate;tetrahydrochloride
SMILESCC(C)n1nc2c(n1)C(N1CCN(C)[C@@H](CCc3ccccc3)C1)=Nc1ccccc1N2.CC(C)n1nc2c(n1)C(N1CCN(C)[C@@H](CCc3ccccc3)C1)=Nc1ccccc1N2.Cl.Cl.Cl.Cl.O
InChIInChI=1S/2C25H31N7.4ClH.H2O/c2*1-18(2)32-28-23-24(29-32)26-21-11-7-8-12-22(21)27-25(23)31-16-15-30(3)20(17-31)14-13-19-9-5-4-6-10-19;;;;;/h2*4-12,18,20H,13-17H2,1-3H3,(H,26,29);4*1H;1H2/t2*20-;;;;;/m00...../s1
InChIKeyUVPQORVFQSPUFN-SSHVMLJWSA-N
MW1023.00 g/mol
LogP9.35
Rot. Bonds8

About bis(4-[(3S)-4-methyl-3-(2-phenylethyl)piperazin-1-yl]-2-propan-2-yl-10H-triazolo[4,5-b][1,5]benzodiazepine);hydrate;tetrahydrochloride

bis(4-[(3S)-4-methyl-3-(2-phenylethyl)piperazin-1-yl]-2-propan-2-yl-10H-triazolo[4,5-b][1,5]benzodiazepine);hydrate;tetrahydrochloride (PubChem CID 137194528) has the molecular formula C50H68Cl4N14O and a molecular weight of 1023.00 g/mol. Its IUPAC name is bis(4-[(3S)-4-methyl-3-(2-phenylethyl)piperazin-1-yl]-2-propan-2-yl-10H-triazolo[4,5-b][1,5]benzodiazepine);hydrate;tetrahydrochloride.

Molecular Properties

Compound Namebis(4-[(3S)-4-methyl-3-(2-phenylethyl)piperazin-1-yl]-2-propan-2-yl-10H-triazolo[4,5-b][1,5]benzodiazepine);hydrate;tetrahydrochloride
PubChem CID137194528
Molecular FormulaC50H68Cl4N14O
Molecular Weight1023.00 g/mol
Exact Mass1020.45
IUPAC Namebis(4-[(3S)-4-methyl-3-(2-phenylethyl)piperazin-1-yl]-2-propan-2-yl-10H-triazolo[4,5-b][1,5]benzodiazepine);hydrate;tetrahydrochloride
SMILESCC(C)n1nc2c(n1)C(N1CCN(C)[C@@H](CCc3ccccc3)C1)=Nc1ccccc1N2.CC(C)n1nc2c(n1)C(N1CCN(C)[C@@H](CCc3ccccc3)C1)=Nc1ccccc1N2.Cl.Cl.Cl.Cl.O
InChIInChI=1S/2C25H31N7.4ClH.H2O/c2*1-18(2)32-28-23-24(29-32)26-21-11-7-8-12-22(21)27-25(23)31-16-15-30(3)20(17-31)14-13-19-9-5-4-6-10-19;;;;;/h2*4-12,18,20H,13-17H2,1-3H3,(H,26,29);4*1H;1H2/t2*20-;;;;;/m00...../s1
InChIKeyUVPQORVFQSPUFN-SSHVMLJWSA-N
XLogP9.35
TPSA154.66 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001023.00
LogP ≤ 59.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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Related Compounds

4-[(3S)-3-(3-methoxypropyl)-4-methylpiperazin-1-yl]-2-propan-2-yl-10H-[1,3]thiazolo[5,4-b][1,5]benzodiazepine
CID 135430685
8-chloro-6-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine;dihydrochloride
CID 69210007
butanedioic acid;4-[(3S)-3-[2-(4-fluorophenyl)ethyl]-4-methylpiperazin-1-yl]-2-methyl-10H-[1,3]thiazolo[4,5-c][1]benzazepine
CID 11421499
2-methyl-4-[(3S)-3-(2-phenylethyl)piperazin-1-yl]-10H-[1,3]thiazolo[5,4-b][1,5]benzodiazepine;hydrate;dihydrochloride
CID 173174456
8-fluoro-4-[3-[2-(3-fluorophenyl)ethyl]-4-methylpiperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine
CID 21093540
4-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-2-propan-2-yl-10H-[1,3]thiazolo[4,5-c][1]benzazepine
CID 11168282
4-[(3S)-3-(2-ethoxyethyl)-4-methylpiperazin-1-yl]-2-methyl-10H-thieno[2,3-b][1,5]benzodiazepine
CID 135525306
9-methyl-6-[(3S)-3-(2-phenylethyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine
CID 58860620
4-[(3S)-3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-2-propan-2-ylthieno[2,3-b][1,5]benzothiazepine
CID 11465942
2-ethyl-4-[(3S)-3-[2-(4-fluorophenyl)ethyl]piperazin-4-ium-1-yl]-10H-[1,3]thiazolo[5,4-b][1,5]benzodiazepine
CID 142812354
8-fluoro-4-[3-(2-methoxyethyl)-4-methylpiperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine
CID 69210687
(2S,5S)-1-methyl-2,5-bis(2-phenylethyl)pyrrolidine
CID 44598246

Frequently Asked Questions

What is the IUPAC name of bis(4-[(3S)-4-methyl-3-(2-phenylethyl)piperazin-1-yl]-2-propan-2-yl-10H-triazolo[4,5-b][1,5]benzodiazepine);hydrate;tetrahydrochloride?
The IUPAC name of bis(4-[(3S)-4-methyl-3-(2-phenylethyl)piperazin-1-yl]-2-propan-2-yl-10H-triazolo[4,5-b][1,5]benzodiazepine);hydrate;tetrahydrochloride (CID 137194528) is bis(4-[(3S)-4-methyl-3-(2-phenylethyl)piperazin-1-yl]-2-propan-2-yl-10H-triazolo[4,5-b][1,5]benzodiazepine);hydrate;tetrahydrochloride.
What is the SMILES notation for bis(4-[(3S)-4-methyl-3-(2-phenylethyl)piperazin-1-yl]-2-propan-2-yl-10H-triazolo[4,5-b][1,5]benzodiazepine);hydrate;tetrahydrochloride?
The canonical SMILES for bis(4-[(3S)-4-methyl-3-(2-phenylethyl)piperazin-1-yl]-2-propan-2-yl-10H-triazolo[4,5-b][1,5]benzodiazepine);hydrate;tetrahydrochloride is CC(C)n1nc2c(n1)C(N1CCN(C)[C@@H](CCc3ccccc3)C1)=Nc1ccccc1N2.CC(C)n1nc2c(n1)C(N1CCN(C)[C@@H](CCc3ccccc3)C1)=Nc1ccccc1N2.Cl.Cl.Cl.Cl.O.
What is the InChIKey of bis(4-[(3S)-4-methyl-3-(2-phenylethyl)piperazin-1-yl]-2-propan-2-yl-10H-triazolo[4,5-b][1,5]benzodiazepine);hydrate;tetrahydrochloride?
The InChIKey is UVPQORVFQSPUFN-SSHVMLJWSA-N. The full InChI is InChI=1S/2C25H31N7.4ClH.H2O/c2*1-18(2)32-28-23-24(29-32)26-21-11-7-8-12-22(21)27-25(23)31-16-15-30(3)20(17-31)14-13-19-9-5-4-6-10-19;;;;;/h2*4-12,18,20H,13-17H2,1-3H3,(H,26,29);4*1H;1H2/t2*20-;;;;;/m00...../s1.
What are the key properties of bis(4-[(3S)-4-methyl-3-(2-phenylethyl)piperazin-1-yl]-2-propan-2-yl-10H-triazolo[4,5-b][1,5]benzodiazepine);hydrate;tetrahydrochloride?
bis(4-[(3S)-4-methyl-3-(2-phenylethyl)piperazin-1-yl]-2-propan-2-yl-10H-triazolo[4,5-b][1,5]benzodiazepine);hydrate;tetrahydrochloride has a molecular weight of 1023.00 g/mol, XLogP of 9.35, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-[(3S)-4-methyl-3-(2-phenylethyl)piperazin-1-yl]-2-propan-2-yl-10H-triazolo[4,5-b][1,5]benzodiazepine);hydrate;tetrahydrochloride is sourced from PubChem (CID 137194528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).