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

C22H22N4O2 — CID 129117166

IUPAC2'-(methoxymethyl)-5'-methyl-9'-(6-methyl-3-pyridinyl)spiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one
SMILESCOCc1cc2n(n1)-c1cc(-c3ccc(C)nc3)ccc1C1(CC1)N(C)C2=O
InChIInChI=1S/C22H22N4O2/c1-14-4-5-16(12-23-14)15-6-7-18-19(10-15)26-20(11-17(24-26)13-28-3)21(27)25(2)22(18)8-9-22/h4-7,10-12H,8-9,13H2,1-3H3
InChIKeyNSWNXZCZBYBVSS-UHFFFAOYSA-N
MW374.44 g/mol
LogP3.46
Rot. Bonds3

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

2'-(methoxymethyl)-5'-methyl-9'-(6-methyl-3-pyridinyl)spiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one (PubChem CID 129117166) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is 2'-(methoxymethyl)-5'-methyl-9'-(6-methyl-3-pyridinyl)spiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one.

Molecular Properties

Compound Name2'-(methoxymethyl)-5'-methyl-9'-(6-methyl-3-pyridinyl)spiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one
PubChem CID129117166
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC Name2'-(methoxymethyl)-5'-methyl-9'-(6-methyl-3-pyridinyl)spiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one
SMILESCOCc1cc2n(n1)-c1cc(-c3ccc(C)nc3)ccc1C1(CC1)N(C)C2=O
InChIInChI=1S/C22H22N4O2/c1-14-4-5-16(12-23-14)15-6-7-18-19(10-15)26-20(11-17(24-26)13-28-3)21(27)25(2)22(18)8-9-22/h4-7,10-12H,8-9,13H2,1-3H3
InChIKeyNSWNXZCZBYBVSS-UHFFFAOYSA-N
XLogP3.46
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2'-(methoxymethyl)-5'-methyl-9'-(6-methyl-3-pyridinyl)spiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one?
The IUPAC name of 2'-(methoxymethyl)-5'-methyl-9'-(6-methyl-3-pyridinyl)spiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one (CID 129117166) is 2'-(methoxymethyl)-5'-methyl-9'-(6-methyl-3-pyridinyl)spiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one.
What is the SMILES notation for 2'-(methoxymethyl)-5'-methyl-9'-(6-methyl-3-pyridinyl)spiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one?
The canonical SMILES for 2'-(methoxymethyl)-5'-methyl-9'-(6-methyl-3-pyridinyl)spiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one is COCc1cc2n(n1)-c1cc(-c3ccc(C)nc3)ccc1C1(CC1)N(C)C2=O.
What is the InChIKey of 2'-(methoxymethyl)-5'-methyl-9'-(6-methyl-3-pyridinyl)spiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one?
The InChIKey is NSWNXZCZBYBVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2/c1-14-4-5-16(12-23-14)15-6-7-18-19(10-15)26-20(11-17(24-26)13-28-3)21(27)25(2)22(18)8-9-22/h4-7,10-12H,8-9,13H2,1-3H3.
What are the key properties of 2'-(methoxymethyl)-5'-methyl-9'-(6-methyl-3-pyridinyl)spiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one?
2'-(methoxymethyl)-5'-methyl-9'-(6-methyl-3-pyridinyl)spiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one has a molecular weight of 374.44 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-(methoxymethyl)-5'-methyl-9'-(6-methyl-3-pyridinyl)spiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one is sourced from PubChem (CID 129117166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).