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

C23H23N3O — CID 129116996

IUPAC5'-methyl-9'-(2-propyl-3-pyridinyl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one
SMILESCCCc1ncccc1-c1ccc2c(c1)-n1cccc1C(=O)N(C)C21CC1
InChIInChI=1S/C23H23N3O/c1-3-6-19-17(7-4-13-24-19)16-9-10-18-21(15-16)26-14-5-8-20(26)22(27)25(2)23(18)11-12-23/h4-5,7-10,13-15H,3,6,11-12H2,1-2H3
InChIKeyVHSOYJPGSKDUPP-UHFFFAOYSA-N
MW357.46 g/mol
LogP4.57
Rot. Bonds3

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

5'-methyl-9'-(2-propyl-3-pyridinyl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one (PubChem CID 129116996) has the molecular formula C23H23N3O and a molecular weight of 357.46 g/mol. Its IUPAC name is 5'-methyl-9'-(2-propyl-3-pyridinyl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one.

Molecular Properties

Compound Name5'-methyl-9'-(2-propyl-3-pyridinyl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one
PubChem CID129116996
Molecular FormulaC23H23N3O
Molecular Weight357.46 g/mol
Exact Mass357.18
IUPAC Name5'-methyl-9'-(2-propyl-3-pyridinyl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one
SMILESCCCc1ncccc1-c1ccc2c(c1)-n1cccc1C(=O)N(C)C21CC1
InChIInChI=1S/C23H23N3O/c1-3-6-19-17(7-4-13-24-19)16-9-10-18-21(15-16)26-14-5-8-20(26)22(27)25(2)23(18)11-12-23/h4-5,7-10,13-15H,3,6,11-12H2,1-2H3
InChIKeyVHSOYJPGSKDUPP-UHFFFAOYSA-N
XLogP4.57
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

9'-[2-(2-hydroxypropan-2-yl)-3-pyridinyl]-5'-methylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one
CID 129116923
9'-(2,6-dimethyl-3-pyridinyl)-5'-methylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one
CID 129116913
9'-(6-fluoro-3-pyridinyl)-5'-methylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one
CID 129117220
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-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'-[(Z)-oxolan-3-ylidenemethyl]spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one
CID 166285008
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'-bromo-8'-fluoro-5'-methylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one
CID 129116976
9'-(2-fluoro-4-pyridinyl)-5'-methyl-4'-methylidenespiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]
CID 163479665
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
5'-methyl-9'-(5-methyl-3-pyridinyl)-2'-phenylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one
CID 129117012

Frequently Asked Questions

What is the IUPAC name of 5'-methyl-9'-(2-propyl-3-pyridinyl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one?
The IUPAC name of 5'-methyl-9'-(2-propyl-3-pyridinyl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one (CID 129116996) is 5'-methyl-9'-(2-propyl-3-pyridinyl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one.
What is the SMILES notation for 5'-methyl-9'-(2-propyl-3-pyridinyl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one?
The canonical SMILES for 5'-methyl-9'-(2-propyl-3-pyridinyl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one is CCCc1ncccc1-c1ccc2c(c1)-n1cccc1C(=O)N(C)C21CC1.
What is the InChIKey of 5'-methyl-9'-(2-propyl-3-pyridinyl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one?
The InChIKey is VHSOYJPGSKDUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O/c1-3-6-19-17(7-4-13-24-19)16-9-10-18-21(15-16)26-14-5-8-20(26)22(27)25(2)23(18)11-12-23/h4-5,7-10,13-15H,3,6,11-12H2,1-2H3.
What are the key properties of 5'-methyl-9'-(2-propyl-3-pyridinyl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one?
5'-methyl-9'-(2-propyl-3-pyridinyl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one has a molecular weight of 357.46 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-methyl-9'-(2-propyl-3-pyridinyl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one is sourced from PubChem (CID 129116996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).