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

C21H20N4O2 — CID 129116934

IUPAC2'-(hydroxymethyl)-5'-methyl-9'-(6-methyl-3-pyridinyl)spiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one
SMILESCc1ccc(-c2ccc3c(c2)-n2nc(CO)cc2C(=O)N(C)C32CC2)cn1
InChIInChI=1S/C21H20N4O2/c1-13-3-4-15(11-22-13)14-5-6-17-18(9-14)25-19(10-16(12-26)23-25)20(27)24(2)21(17)7-8-21/h3-6,9-11,26H,7-8,12H2,1-2H3
InChIKeySRMPOKCDYLVXIX-UHFFFAOYSA-N
MW360.42 g/mol
LogP2.81
Rot. Bonds2

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

2'-(hydroxymethyl)-5'-methyl-9'-(6-methyl-3-pyridinyl)spiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one (PubChem CID 129116934) has the molecular formula C21H20N4O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is 2'-(hydroxymethyl)-5'-methyl-9'-(6-methyl-3-pyridinyl)spiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one.

Molecular Properties

Compound Name2'-(hydroxymethyl)-5'-methyl-9'-(6-methyl-3-pyridinyl)spiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one
PubChem CID129116934
Molecular FormulaC21H20N4O2
Molecular Weight360.42 g/mol
Exact Mass360.16
IUPAC Name2'-(hydroxymethyl)-5'-methyl-9'-(6-methyl-3-pyridinyl)spiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one
SMILESCc1ccc(-c2ccc3c(c2)-n2nc(CO)cc2C(=O)N(C)C32CC2)cn1
InChIInChI=1S/C21H20N4O2/c1-13-3-4-15(11-22-13)14-5-6-17-18(9-14)25-19(10-16(12-26)23-25)20(27)24(2)21(17)7-8-21/h3-6,9-11,26H,7-8,12H2,1-2H3
InChIKeySRMPOKCDYLVXIX-UHFFFAOYSA-N
XLogP2.81
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2'-(hydroxymethyl)-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'-(hydroxymethyl)-5'-methyl-9'-(6-methyl-3-pyridinyl)spiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one (CID 129116934) is 2'-(hydroxymethyl)-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'-(hydroxymethyl)-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'-(hydroxymethyl)-5'-methyl-9'-(6-methyl-3-pyridinyl)spiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one is Cc1ccc(-c2ccc3c(c2)-n2nc(CO)cc2C(=O)N(C)C32CC2)cn1.
What is the InChIKey of 2'-(hydroxymethyl)-5'-methyl-9'-(6-methyl-3-pyridinyl)spiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one?
The InChIKey is SRMPOKCDYLVXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2/c1-13-3-4-15(11-22-13)14-5-6-17-18(9-14)25-19(10-16(12-26)23-25)20(27)24(2)21(17)7-8-21/h3-6,9-11,26H,7-8,12H2,1-2H3.
What are the key properties of 2'-(hydroxymethyl)-5'-methyl-9'-(6-methyl-3-pyridinyl)spiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one?
2'-(hydroxymethyl)-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 360.42 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-(hydroxymethyl)-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 129116934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).