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

C22H22N4O2 — CID 129117051

IUPAC9'-(2-ethyl-3-pyridinyl)-2'-(hydroxymethyl)-5'-methylspiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one
SMILESCCc1ncccc1-c1ccc2c(c1)-n1nc(CO)cc1C(=O)N(C)C21CC1
InChIInChI=1S/C22H22N4O2/c1-3-18-16(5-4-10-23-18)14-6-7-17-19(11-14)26-20(12-15(13-27)24-26)21(28)25(2)22(17)8-9-22/h4-7,10-12,27H,3,8-9,13H2,1-2H3
InChIKeyBPCSXVOKPCIDRV-UHFFFAOYSA-N
MW374.44 g/mol
LogP3.06
Rot. Bonds3

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

9'-(2-ethyl-3-pyridinyl)-2'-(hydroxymethyl)-5'-methylspiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one (PubChem CID 129117051) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is 9'-(2-ethyl-3-pyridinyl)-2'-(hydroxymethyl)-5'-methylspiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one.

Molecular Properties

Compound Name9'-(2-ethyl-3-pyridinyl)-2'-(hydroxymethyl)-5'-methylspiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one
PubChem CID129117051
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC Name9'-(2-ethyl-3-pyridinyl)-2'-(hydroxymethyl)-5'-methylspiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one
SMILESCCc1ncccc1-c1ccc2c(c1)-n1nc(CO)cc1C(=O)N(C)C21CC1
InChIInChI=1S/C22H22N4O2/c1-3-18-16(5-4-10-23-18)14-6-7-17-19(11-14)26-20(12-15(13-27)24-26)21(28)25(2)22(17)8-9-22/h4-7,10-12,27H,3,8-9,13H2,1-2H3
InChIKeyBPCSXVOKPCIDRV-UHFFFAOYSA-N
XLogP3.06
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9'-(2-ethyl-3-pyridinyl)-2'-(hydroxymethyl)-5'-methylspiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one?
The IUPAC name of 9'-(2-ethyl-3-pyridinyl)-2'-(hydroxymethyl)-5'-methylspiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one (CID 129117051) is 9'-(2-ethyl-3-pyridinyl)-2'-(hydroxymethyl)-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'-(hydroxymethyl)-5'-methylspiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one?
The canonical SMILES for 9'-(2-ethyl-3-pyridinyl)-2'-(hydroxymethyl)-5'-methylspiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one is CCc1ncccc1-c1ccc2c(c1)-n1nc(CO)cc1C(=O)N(C)C21CC1.
What is the InChIKey of 9'-(2-ethyl-3-pyridinyl)-2'-(hydroxymethyl)-5'-methylspiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one?
The InChIKey is BPCSXVOKPCIDRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2/c1-3-18-16(5-4-10-23-18)14-6-7-17-19(11-14)26-20(12-15(13-27)24-26)21(28)25(2)22(17)8-9-22/h4-7,10-12,27H,3,8-9,13H2,1-2H3.
What are the key properties of 9'-(2-ethyl-3-pyridinyl)-2'-(hydroxymethyl)-5'-methylspiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one?
9'-(2-ethyl-3-pyridinyl)-2'-(hydroxymethyl)-5'-methylspiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one has a molecular weight of 374.44 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9'-(2-ethyl-3-pyridinyl)-2'-(hydroxymethyl)-5'-methylspiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one is sourced from PubChem (CID 129117051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).