9'-[6-(dimethylamino)-3-pyridinyl]-5'-methyl-2'-(1,3,4-oxadiazol-2-yl)spiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one

C23H21N7O2 — CID 129117491

IUPAC9'-[6-(dimethylamino)-3-pyridinyl]-5'-methyl-2'-(1,3,4-oxadiazol-2-yl)spiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one
SMILESCN(C)c1ccc(-c2ccc3c(c2)-n2nc(-c4nnco4)cc2C(=O)N(C)C32CC2)cn1
InChIInChI=1S/C23H21N7O2/c1-28(2)20-7-5-15(12-24-20)14-4-6-16-18(10-14)30-19(22(31)29(3)23(16)8-9-23)11-17(27-30)21-26-25-13-32-21/h4-7,10-13H,8-9H2,1-3H3
InChIKeyGWQIXBPFXZXISJ-UHFFFAOYSA-N
MW427.47 g/mol
LogP3.12
Rot. Bonds3

About 9'-[6-(dimethylamino)-3-pyridinyl]-5'-methyl-2'-(1,3,4-oxadiazol-2-yl)spiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one

9'-[6-(dimethylamino)-3-pyridinyl]-5'-methyl-2'-(1,3,4-oxadiazol-2-yl)spiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one (PubChem CID 129117491) has the molecular formula C23H21N7O2 and a molecular weight of 427.47 g/mol. Its IUPAC name is 9'-[6-(dimethylamino)-3-pyridinyl]-5'-methyl-2'-(1,3,4-oxadiazol-2-yl)spiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one.

Molecular Properties

Compound Name9'-[6-(dimethylamino)-3-pyridinyl]-5'-methyl-2'-(1,3,4-oxadiazol-2-yl)spiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one
PubChem CID129117491
Molecular FormulaC23H21N7O2
Molecular Weight427.47 g/mol
Exact Mass427.18
IUPAC Name9'-[6-(dimethylamino)-3-pyridinyl]-5'-methyl-2'-(1,3,4-oxadiazol-2-yl)spiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one
SMILESCN(C)c1ccc(-c2ccc3c(c2)-n2nc(-c4nnco4)cc2C(=O)N(C)C32CC2)cn1
InChIInChI=1S/C23H21N7O2/c1-28(2)20-7-5-15(12-24-20)14-4-6-16-18(10-14)30-19(22(31)29(3)23(16)8-9-23)11-17(27-30)21-26-25-13-32-21/h4-7,10-13H,8-9H2,1-3H3
InChIKeyGWQIXBPFXZXISJ-UHFFFAOYSA-N
XLogP3.12
TPSA93.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.47
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 9'-[6-(dimethylamino)-3-pyridinyl]-5'-methyl-2'-(1,3,4-oxadiazol-2-yl)spiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9'-[6-(dimethylamino)-3-pyridinyl]-5'-methyl-2'-(1,3,4-oxadiazol-2-yl)spiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one?
The IUPAC name of 9'-[6-(dimethylamino)-3-pyridinyl]-5'-methyl-2'-(1,3,4-oxadiazol-2-yl)spiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one (CID 129117491) is 9'-[6-(dimethylamino)-3-pyridinyl]-5'-methyl-2'-(1,3,4-oxadiazol-2-yl)spiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one.
What is the SMILES notation for 9'-[6-(dimethylamino)-3-pyridinyl]-5'-methyl-2'-(1,3,4-oxadiazol-2-yl)spiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one?
The canonical SMILES for 9'-[6-(dimethylamino)-3-pyridinyl]-5'-methyl-2'-(1,3,4-oxadiazol-2-yl)spiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one is CN(C)c1ccc(-c2ccc3c(c2)-n2nc(-c4nnco4)cc2C(=O)N(C)C32CC2)cn1.
What is the InChIKey of 9'-[6-(dimethylamino)-3-pyridinyl]-5'-methyl-2'-(1,3,4-oxadiazol-2-yl)spiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one?
The InChIKey is GWQIXBPFXZXISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N7O2/c1-28(2)20-7-5-15(12-24-20)14-4-6-16-18(10-14)30-19(22(31)29(3)23(16)8-9-23)11-17(27-30)21-26-25-13-32-21/h4-7,10-13H,8-9H2,1-3H3.
What are the key properties of 9'-[6-(dimethylamino)-3-pyridinyl]-5'-methyl-2'-(1,3,4-oxadiazol-2-yl)spiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one?
9'-[6-(dimethylamino)-3-pyridinyl]-5'-methyl-2'-(1,3,4-oxadiazol-2-yl)spiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one has a molecular weight of 427.47 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9'-[6-(dimethylamino)-3-pyridinyl]-5'-methyl-2'-(1,3,4-oxadiazol-2-yl)spiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one is sourced from PubChem (CID 129117491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).