11-[[2-(methylamino)phenyl]methyl]-5-[(3-methylphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one

C23H21N7O — CID 58503332

IUPAC11-[[2-(methylamino)phenyl]methyl]-5-[(3-methylphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one
SMILESCNc1ccccc1Cn1cnc2c3nc(=O)n(Cc4cccc(C)c4)c-3ncnc21
InChIInChI=1S/C23H21N7O/c1-15-6-5-7-16(10-15)11-30-22-20(28-23(30)31)19-21(25-13-26-22)29(14-27-19)12-17-8-3-4-9-18(17)24-2/h3-10,13-14,24H,11-12H2,1-2H3
InChIKeyGQDMYINBPBANBZ-UHFFFAOYSA-N
MW411.47 g/mol
LogP2.93
Rot. Bonds5

About 11-[[2-(methylamino)phenyl]methyl]-5-[(3-methylphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one

11-[[2-(methylamino)phenyl]methyl]-5-[(3-methylphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one (PubChem CID 58503332) has the molecular formula C23H21N7O and a molecular weight of 411.47 g/mol. Its IUPAC name is 11-[[2-(methylamino)phenyl]methyl]-5-[(3-methylphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one.

Molecular Properties

Compound Name11-[[2-(methylamino)phenyl]methyl]-5-[(3-methylphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one
PubChem CID58503332
Molecular FormulaC23H21N7O
Molecular Weight411.47 g/mol
Exact Mass411.18
IUPAC Name11-[[2-(methylamino)phenyl]methyl]-5-[(3-methylphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one
SMILESCNc1ccccc1Cn1cnc2c3nc(=O)n(Cc4cccc(C)c4)c-3ncnc21
InChIInChI=1S/C23H21N7O/c1-15-6-5-7-16(10-15)11-30-22-20(28-23(30)31)19-21(25-13-26-22)29(14-27-19)12-17-8-3-4-9-18(17)24-2/h3-10,13-14,24H,11-12H2,1-2H3
InChIKeyGQDMYINBPBANBZ-UHFFFAOYSA-N
XLogP2.93
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 11-[[2-(methylamino)phenyl]methyl]-5-[(3-methylphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-[[2-(methylamino)phenyl]methyl]-5-[(3-methylphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one?
The IUPAC name of 11-[[2-(methylamino)phenyl]methyl]-5-[(3-methylphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one (CID 58503332) is 11-[[2-(methylamino)phenyl]methyl]-5-[(3-methylphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one.
What is the SMILES notation for 11-[[2-(methylamino)phenyl]methyl]-5-[(3-methylphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one?
The canonical SMILES for 11-[[2-(methylamino)phenyl]methyl]-5-[(3-methylphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one is CNc1ccccc1Cn1cnc2c3nc(=O)n(Cc4cccc(C)c4)c-3ncnc21.
What is the InChIKey of 11-[[2-(methylamino)phenyl]methyl]-5-[(3-methylphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one?
The InChIKey is GQDMYINBPBANBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N7O/c1-15-6-5-7-16(10-15)11-30-22-20(28-23(30)31)19-21(25-13-26-22)29(14-27-19)12-17-8-3-4-9-18(17)24-2/h3-10,13-14,24H,11-12H2,1-2H3.
What are the key properties of 11-[[2-(methylamino)phenyl]methyl]-5-[(3-methylphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one?
11-[[2-(methylamino)phenyl]methyl]-5-[(3-methylphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one has a molecular weight of 411.47 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[[2-(methylamino)phenyl]methyl]-5-[(3-methylphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one is sourced from PubChem (CID 58503332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).