5-(2-chlorophenyl)-8-[2-[2-methoxyethyl(methyl)amino]ethoxy]-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine-7-carbonitrile

C24H25ClN6O2 — CID 135475961

IUPAC5-(2-chlorophenyl)-8-[2-[2-methoxyethyl(methyl)amino]ethoxy]-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine-7-carbonitrile
SMILESCOCCN(C)CCOc1cc2c(cc1C#N)C(c1ccccc1Cl)=Nc1c(n[nH]c1C)N2
InChIInChI=1S/C24H25ClN6O2/c1-15-22-24(30-29-15)27-20-13-21(33-11-9-31(2)8-10-32-3)16(14-26)12-18(20)23(28-22)17-6-4-5-7-19(17)25/h4-7,12-13H,8-11H2,1-3H3,(H2,27,29,30)
InChIKeyLXRHOVKXJYISIY-UHFFFAOYSA-N
MW464.96 g/mol
LogP4.43
Rot. Bonds8

About 5-(2-chlorophenyl)-8-[2-[2-methoxyethyl(methyl)amino]ethoxy]-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine-7-carbonitrile

5-(2-chlorophenyl)-8-[2-[2-methoxyethyl(methyl)amino]ethoxy]-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine-7-carbonitrile (PubChem CID 135475961) has the molecular formula C24H25ClN6O2 and a molecular weight of 464.96 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-8-[2-[2-methoxyethyl(methyl)amino]ethoxy]-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine-7-carbonitrile.

Molecular Properties

Compound Name5-(2-chlorophenyl)-8-[2-[2-methoxyethyl(methyl)amino]ethoxy]-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine-7-carbonitrile
PubChem CID135475961
Molecular FormulaC24H25ClN6O2
Molecular Weight464.96 g/mol
Exact Mass464.17
IUPAC Name5-(2-chlorophenyl)-8-[2-[2-methoxyethyl(methyl)amino]ethoxy]-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine-7-carbonitrile
SMILESCOCCN(C)CCOc1cc2c(cc1C#N)C(c1ccccc1Cl)=Nc1c(n[nH]c1C)N2
InChIInChI=1S/C24H25ClN6O2/c1-15-22-24(30-29-15)27-20-13-21(33-11-9-31(2)8-10-32-3)16(14-26)12-18(20)23(28-22)17-6-4-5-7-19(17)25/h4-7,12-13H,8-11H2,1-3H3,(H2,27,29,30)
InChIKeyLXRHOVKXJYISIY-UHFFFAOYSA-N
XLogP4.43
TPSA98.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.96
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-8-[2-[2-methoxyethyl(methyl)amino]ethoxy]-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine-7-carbonitrile?
The IUPAC name of 5-(2-chlorophenyl)-8-[2-[2-methoxyethyl(methyl)amino]ethoxy]-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine-7-carbonitrile (CID 135475961) is 5-(2-chlorophenyl)-8-[2-[2-methoxyethyl(methyl)amino]ethoxy]-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine-7-carbonitrile.
What is the SMILES notation for 5-(2-chlorophenyl)-8-[2-[2-methoxyethyl(methyl)amino]ethoxy]-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine-7-carbonitrile?
The canonical SMILES for 5-(2-chlorophenyl)-8-[2-[2-methoxyethyl(methyl)amino]ethoxy]-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine-7-carbonitrile is COCCN(C)CCOc1cc2c(cc1C#N)C(c1ccccc1Cl)=Nc1c(n[nH]c1C)N2.
What is the InChIKey of 5-(2-chlorophenyl)-8-[2-[2-methoxyethyl(methyl)amino]ethoxy]-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine-7-carbonitrile?
The InChIKey is LXRHOVKXJYISIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN6O2/c1-15-22-24(30-29-15)27-20-13-21(33-11-9-31(2)8-10-32-3)16(14-26)12-18(20)23(28-22)17-6-4-5-7-19(17)25/h4-7,12-13H,8-11H2,1-3H3,(H2,27,29,30).
What are the key properties of 5-(2-chlorophenyl)-8-[2-[2-methoxyethyl(methyl)amino]ethoxy]-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine-7-carbonitrile?
5-(2-chlorophenyl)-8-[2-[2-methoxyethyl(methyl)amino]ethoxy]-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine-7-carbonitrile has a molecular weight of 464.96 g/mol, XLogP of 4.43, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-8-[2-[2-methoxyethyl(methyl)amino]ethoxy]-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine-7-carbonitrile is sourced from PubChem (CID 135475961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).