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

C23H24N4O2 — CID 129116961

IUPAC9'-(2-ethyl-3-pyridinyl)-2'-(methoxymethyl)-5'-methylspiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one
SMILESCCc1ncccc1-c1ccc2c(c1)-n1nc(COC)cc1C(=O)N(C)C21CC1
InChIInChI=1S/C23H24N4O2/c1-4-19-17(6-5-11-24-19)15-7-8-18-20(12-15)27-21(13-16(25-27)14-29-3)22(28)26(2)23(18)9-10-23/h5-8,11-13H,4,9-10,14H2,1-3H3
InChIKeyPCMMRGKKMUONJZ-UHFFFAOYSA-N
MW388.47 g/mol
LogP3.72
Rot. Bonds4

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

9'-(2-ethyl-3-pyridinyl)-2'-(methoxymethyl)-5'-methylspiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one (PubChem CID 129116961) has the molecular formula C23H24N4O2 and a molecular weight of 388.47 g/mol. Its IUPAC name is 9'-(2-ethyl-3-pyridinyl)-2'-(methoxymethyl)-5'-methylspiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one.

Molecular Properties

Compound Name9'-(2-ethyl-3-pyridinyl)-2'-(methoxymethyl)-5'-methylspiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one
PubChem CID129116961
Molecular FormulaC23H24N4O2
Molecular Weight388.47 g/mol
Exact Mass388.19
IUPAC Name9'-(2-ethyl-3-pyridinyl)-2'-(methoxymethyl)-5'-methylspiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one
SMILESCCc1ncccc1-c1ccc2c(c1)-n1nc(COC)cc1C(=O)N(C)C21CC1
InChIInChI=1S/C23H24N4O2/c1-4-19-17(6-5-11-24-19)15-7-8-18-20(12-15)27-21(13-16(25-27)14-29-3)22(28)26(2)23(18)9-10-23/h5-8,11-13H,4,9-10,14H2,1-3H3
InChIKeyPCMMRGKKMUONJZ-UHFFFAOYSA-N
XLogP3.72
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5'-methyl-9'-(2-propyl-3-pyridinyl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one
CID 129116996
2'-(1H-imidazol-5-yl)-5'-methyl-9'-(2-methyl-3-pyridinyl)spiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one
CID 137190706
9'-(6-fluoro-3-pyridinyl)-2'-(hydroxymethyl)-5'-methylspiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one
CID 129116979
9'-[2-(2-hydroxypropan-2-yl)-3-pyridinyl]-5'-methylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one
CID 129116923
5'-methyl-2'-(2-methylpyrazol-3-yl)-9'-(2-methyl-3-pyridinyl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one
CID 129140815
5'-methyl-9'-(2-methyl-3-pyridinyl)-2'-phenylspiro[cyclopropane-1,6'-imidazo[1,2-a][1,4]benzodiazepine]-4'-one
CID 129117022
5'-methyl-9'-(2-methyl-3-pyridinyl)-2'-(1,3,4-oxadiazol-2-yl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one
CID 129140818
9'-(6-fluoro-3-pyridinyl)-5'-methylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one
CID 129117220
3-(3,5-dichlorophenyl)-2-ethylpyridine
CID 118357675
8-methyl-4-(2-methylpyrazol-3-yl)-13-(2-methyl-3-pyridinyl)spiro[2,8,12-triazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaene-9,1'-cyclopropane]-7-one
CID 146523787
1-(2-chlorophenyl)-5-(2-fluorophenyl)-3-(methoxymethyl)pyrazole
CID 67848090
6-(2-methoxy-3-pyridinyl)spiro[1H-indole-3,1'-cyclopropane]-2-one
CID 138051431

Frequently Asked Questions

What is the IUPAC name of 9'-(2-ethyl-3-pyridinyl)-2'-(methoxymethyl)-5'-methylspiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one?
The IUPAC name of 9'-(2-ethyl-3-pyridinyl)-2'-(methoxymethyl)-5'-methylspiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one (CID 129116961) is 9'-(2-ethyl-3-pyridinyl)-2'-(methoxymethyl)-5'-methylspiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one.
What is the SMILES notation for 9'-(2-ethyl-3-pyridinyl)-2'-(methoxymethyl)-5'-methylspiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one?
The canonical SMILES for 9'-(2-ethyl-3-pyridinyl)-2'-(methoxymethyl)-5'-methylspiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one is CCc1ncccc1-c1ccc2c(c1)-n1nc(COC)cc1C(=O)N(C)C21CC1.
What is the InChIKey of 9'-(2-ethyl-3-pyridinyl)-2'-(methoxymethyl)-5'-methylspiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one?
The InChIKey is PCMMRGKKMUONJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2/c1-4-19-17(6-5-11-24-19)15-7-8-18-20(12-15)27-21(13-16(25-27)14-29-3)22(28)26(2)23(18)9-10-23/h5-8,11-13H,4,9-10,14H2,1-3H3.
What are the key properties of 9'-(2-ethyl-3-pyridinyl)-2'-(methoxymethyl)-5'-methylspiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one?
9'-(2-ethyl-3-pyridinyl)-2'-(methoxymethyl)-5'-methylspiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one has a molecular weight of 388.47 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9'-(2-ethyl-3-pyridinyl)-2'-(methoxymethyl)-5'-methylspiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one is sourced from PubChem (CID 129116961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).