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

C27H23N3O — CID 129117012

IUPAC5'-methyl-9'-(5-methyl-3-pyridinyl)-2'-phenylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one
SMILESCc1cncc(-c2ccc3c(c2)-n2cc(-c4ccccc4)cc2C(=O)N(C)C32CC2)c1
InChIInChI=1S/C27H23N3O/c1-18-12-21(16-28-15-18)20-8-9-23-24(13-20)30-17-22(19-6-4-3-5-7-19)14-25(30)26(31)29(2)27(23)10-11-27/h3-9,12-17H,10-11H2,1-2H3
InChIKeyLQQMZFKFQDRKCQ-UHFFFAOYSA-N
MW405.50 g/mol
LogP5.59
Rot. Bonds2

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

5'-methyl-9'-(5-methyl-3-pyridinyl)-2'-phenylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one (PubChem CID 129117012) has the molecular formula C27H23N3O and a molecular weight of 405.50 g/mol. Its IUPAC name is 5'-methyl-9'-(5-methyl-3-pyridinyl)-2'-phenylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one.

Molecular Properties

Compound Name5'-methyl-9'-(5-methyl-3-pyridinyl)-2'-phenylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one
PubChem CID129117012
Molecular FormulaC27H23N3O
Molecular Weight405.50 g/mol
Exact Mass405.18
IUPAC Name5'-methyl-9'-(5-methyl-3-pyridinyl)-2'-phenylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one
SMILESCc1cncc(-c2ccc3c(c2)-n2cc(-c4ccccc4)cc2C(=O)N(C)C32CC2)c1
InChIInChI=1S/C27H23N3O/c1-18-12-21(16-28-15-18)20-8-9-23-24(13-20)30-17-22(19-6-4-3-5-7-19)14-25(30)26(31)29(2)27(23)10-11-27/h3-9,12-17H,10-11H2,1-2H3
InChIKeyLQQMZFKFQDRKCQ-UHFFFAOYSA-N
XLogP5.59
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.50
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5'-methyl-9'-(5-methyl-3-pyridinyl)-2'-phenylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one?
The IUPAC name of 5'-methyl-9'-(5-methyl-3-pyridinyl)-2'-phenylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one (CID 129117012) is 5'-methyl-9'-(5-methyl-3-pyridinyl)-2'-phenylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one.
What is the SMILES notation for 5'-methyl-9'-(5-methyl-3-pyridinyl)-2'-phenylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one?
The canonical SMILES for 5'-methyl-9'-(5-methyl-3-pyridinyl)-2'-phenylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one is Cc1cncc(-c2ccc3c(c2)-n2cc(-c4ccccc4)cc2C(=O)N(C)C32CC2)c1.
What is the InChIKey of 5'-methyl-9'-(5-methyl-3-pyridinyl)-2'-phenylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one?
The InChIKey is LQQMZFKFQDRKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O/c1-18-12-21(16-28-15-18)20-8-9-23-24(13-20)30-17-22(19-6-4-3-5-7-19)14-25(30)26(31)29(2)27(23)10-11-27/h3-9,12-17H,10-11H2,1-2H3.
What are the key properties of 5'-methyl-9'-(5-methyl-3-pyridinyl)-2'-phenylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one?
5'-methyl-9'-(5-methyl-3-pyridinyl)-2'-phenylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one has a molecular weight of 405.50 g/mol, XLogP of 5.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-methyl-9'-(5-methyl-3-pyridinyl)-2'-phenylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one is sourced from PubChem (CID 129117012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).