1',6-dimethyl-8-(4-methylphenyl)-4-phenylspiro[2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-12,3'-indole]-2'-one

C30H26N6O — CID 155810976

IUPAC1',6-dimethyl-8-(4-methylphenyl)-4-phenylspiro[2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-12,3'-indole]-2'-one
SMILESCc1ccc(-c2c3c(nc4c2c(C)nn4-c2ccccc2)NC2(NC3)C(=O)N(C)c3ccccc32)cc1
InChIInChI=1S/C30H26N6O/c1-18-13-15-20(16-14-18)26-22-17-31-30(23-11-7-8-12-24(23)35(3)29(30)37)33-27(22)32-28-25(26)19(2)34-36(28)21-9-5-4-6-10-21/h4-16,31H,17H2,1-3H3,(H,32,33)
InChIKeyHZISIJRMJJUWPS-UHFFFAOYSA-N
MW486.58 g/mol
LogP5.05
Rot. Bonds2

About 1',6-dimethyl-8-(4-methylphenyl)-4-phenylspiro[2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-12,3'-indole]-2'-one

1',6-dimethyl-8-(4-methylphenyl)-4-phenylspiro[2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-12,3'-indole]-2'-one (PubChem CID 155810976) has the molecular formula C30H26N6O and a molecular weight of 486.58 g/mol. Its IUPAC name is 1',6-dimethyl-8-(4-methylphenyl)-4-phenylspiro[2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-12,3'-indole]-2'-one.

Molecular Properties

Compound Name1',6-dimethyl-8-(4-methylphenyl)-4-phenylspiro[2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-12,3'-indole]-2'-one
PubChem CID155810976
Molecular FormulaC30H26N6O
Molecular Weight486.58 g/mol
Exact Mass486.22
IUPAC Name1',6-dimethyl-8-(4-methylphenyl)-4-phenylspiro[2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-12,3'-indole]-2'-one
SMILESCc1ccc(-c2c3c(nc4c2c(C)nn4-c2ccccc2)NC2(NC3)C(=O)N(C)c3ccccc32)cc1
InChIInChI=1S/C30H26N6O/c1-18-13-15-20(16-14-18)26-22-17-31-30(23-11-7-8-12-24(23)35(3)29(30)37)33-27(22)32-28-25(26)19(2)34-36(28)21-9-5-4-6-10-21/h4-16,31H,17H2,1-3H3,(H,32,33)
InChIKeyHZISIJRMJJUWPS-UHFFFAOYSA-N
XLogP5.05
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.58
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1',6-dimethyl-8-(4-methylphenyl)-4-phenylspiro[2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-12,3'-indole]-2'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1',6-dimethyl-8-(4-methylphenyl)-4-phenylspiro[2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-12,3'-indole]-2'-one?
The IUPAC name of 1',6-dimethyl-8-(4-methylphenyl)-4-phenylspiro[2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-12,3'-indole]-2'-one (CID 155810976) is 1',6-dimethyl-8-(4-methylphenyl)-4-phenylspiro[2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-12,3'-indole]-2'-one.
What is the SMILES notation for 1',6-dimethyl-8-(4-methylphenyl)-4-phenylspiro[2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-12,3'-indole]-2'-one?
The canonical SMILES for 1',6-dimethyl-8-(4-methylphenyl)-4-phenylspiro[2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-12,3'-indole]-2'-one is Cc1ccc(-c2c3c(nc4c2c(C)nn4-c2ccccc2)NC2(NC3)C(=O)N(C)c3ccccc32)cc1.
What is the InChIKey of 1',6-dimethyl-8-(4-methylphenyl)-4-phenylspiro[2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-12,3'-indole]-2'-one?
The InChIKey is HZISIJRMJJUWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N6O/c1-18-13-15-20(16-14-18)26-22-17-31-30(23-11-7-8-12-24(23)35(3)29(30)37)33-27(22)32-28-25(26)19(2)34-36(28)21-9-5-4-6-10-21/h4-16,31H,17H2,1-3H3,(H,32,33).
What are the key properties of 1',6-dimethyl-8-(4-methylphenyl)-4-phenylspiro[2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-12,3'-indole]-2'-one?
1',6-dimethyl-8-(4-methylphenyl)-4-phenylspiro[2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-12,3'-indole]-2'-one has a molecular weight of 486.58 g/mol, XLogP of 5.05, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1',6-dimethyl-8-(4-methylphenyl)-4-phenylspiro[2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-12,3'-indole]-2'-one is sourced from PubChem (CID 155810976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).