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

C26H22N4O — CID 129117022

IUPAC5'-methyl-9'-(2-methyl-3-pyridinyl)-2'-phenylspiro[cyclopropane-1,6'-imidazo[1,2-a][1,4]benzodiazepine]-4'-one
SMILESCc1ncccc1-c1ccc2c(c1)-n1cc(-c3ccccc3)nc1C(=O)N(C)C21CC1
InChIInChI=1S/C26H22N4O/c1-17-20(9-6-14-27-17)19-10-11-21-23(15-19)30-16-22(18-7-4-3-5-8-18)28-24(30)25(31)29(2)26(21)12-13-26/h3-11,14-16H,12-13H2,1-2H3
InChIKeyOOOUYECWGVTLHC-UHFFFAOYSA-N
MW406.49 g/mol
LogP4.98
Rot. Bonds2

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

5'-methyl-9'-(2-methyl-3-pyridinyl)-2'-phenylspiro[cyclopropane-1,6'-imidazo[1,2-a][1,4]benzodiazepine]-4'-one (PubChem CID 129117022) has the molecular formula C26H22N4O and a molecular weight of 406.49 g/mol. Its IUPAC name is 5'-methyl-9'-(2-methyl-3-pyridinyl)-2'-phenylspiro[cyclopropane-1,6'-imidazo[1,2-a][1,4]benzodiazepine]-4'-one.

Molecular Properties

Compound Name5'-methyl-9'-(2-methyl-3-pyridinyl)-2'-phenylspiro[cyclopropane-1,6'-imidazo[1,2-a][1,4]benzodiazepine]-4'-one
PubChem CID129117022
Molecular FormulaC26H22N4O
Molecular Weight406.49 g/mol
Exact Mass406.18
IUPAC Name5'-methyl-9'-(2-methyl-3-pyridinyl)-2'-phenylspiro[cyclopropane-1,6'-imidazo[1,2-a][1,4]benzodiazepine]-4'-one
SMILESCc1ncccc1-c1ccc2c(c1)-n1cc(-c3ccccc3)nc1C(=O)N(C)C21CC1
InChIInChI=1S/C26H22N4O/c1-17-20(9-6-14-27-17)19-10-11-21-23(15-19)30-16-22(18-7-4-3-5-8-18)28-24(30)25(31)29(2)26(21)12-13-26/h3-11,14-16H,12-13H2,1-2H3
InChIKeyOOOUYECWGVTLHC-UHFFFAOYSA-N
XLogP4.98
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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'-(1,3,4-oxadiazol-2-yl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one
CID 129140818
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'-(2,6-dimethyl-3-pyridinyl)-5'-methylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one
CID 129116913
5'-methyl-9'-(2-propyl-3-pyridinyl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one
CID 129116996
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
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-9'-(5-methyl-3-pyridinyl)-2'-phenylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one
CID 129117012
9'-(6-fluoro-3-pyridinyl)-5'-methylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one
CID 129117220
2-methyl-3-(4-phenylphenyl)pyridine
CID 90167639
9'-(2-ethyl-3-pyridinyl)-2'-(methoxymethyl)-5'-methylspiro[cyclopropane-1,6'-pyrazolo[1,5-a][1,4]benzodiazepine]-4'-one
CID 129116961
5-methyl-4-methylidene-9-(2-methyl-3-pyridinyl)-6H-imidazo[1,2-a][1,4]benzodiazepine
CID 163653985

Frequently Asked Questions

What is the IUPAC name of 5'-methyl-9'-(2-methyl-3-pyridinyl)-2'-phenylspiro[cyclopropane-1,6'-imidazo[1,2-a][1,4]benzodiazepine]-4'-one?
The IUPAC name of 5'-methyl-9'-(2-methyl-3-pyridinyl)-2'-phenylspiro[cyclopropane-1,6'-imidazo[1,2-a][1,4]benzodiazepine]-4'-one (CID 129117022) is 5'-methyl-9'-(2-methyl-3-pyridinyl)-2'-phenylspiro[cyclopropane-1,6'-imidazo[1,2-a][1,4]benzodiazepine]-4'-one.
What is the SMILES notation for 5'-methyl-9'-(2-methyl-3-pyridinyl)-2'-phenylspiro[cyclopropane-1,6'-imidazo[1,2-a][1,4]benzodiazepine]-4'-one?
The canonical SMILES for 5'-methyl-9'-(2-methyl-3-pyridinyl)-2'-phenylspiro[cyclopropane-1,6'-imidazo[1,2-a][1,4]benzodiazepine]-4'-one is Cc1ncccc1-c1ccc2c(c1)-n1cc(-c3ccccc3)nc1C(=O)N(C)C21CC1.
What is the InChIKey of 5'-methyl-9'-(2-methyl-3-pyridinyl)-2'-phenylspiro[cyclopropane-1,6'-imidazo[1,2-a][1,4]benzodiazepine]-4'-one?
The InChIKey is OOOUYECWGVTLHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O/c1-17-20(9-6-14-27-17)19-10-11-21-23(15-19)30-16-22(18-7-4-3-5-8-18)28-24(30)25(31)29(2)26(21)12-13-26/h3-11,14-16H,12-13H2,1-2H3.
What are the key properties of 5'-methyl-9'-(2-methyl-3-pyridinyl)-2'-phenylspiro[cyclopropane-1,6'-imidazo[1,2-a][1,4]benzodiazepine]-4'-one?
5'-methyl-9'-(2-methyl-3-pyridinyl)-2'-phenylspiro[cyclopropane-1,6'-imidazo[1,2-a][1,4]benzodiazepine]-4'-one has a molecular weight of 406.49 g/mol, XLogP of 4.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-methyl-9'-(2-methyl-3-pyridinyl)-2'-phenylspiro[cyclopropane-1,6'-imidazo[1,2-a][1,4]benzodiazepine]-4'-one is sourced from PubChem (CID 129117022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).