N-[(2-methoxyphenyl)methyl]-1-(11-methyl-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-yl)piperidine-4-carboxamide

C30H29N5O2S — CID 46507730

About N-[(2-methoxyphenyl)methyl]-1-(11-methyl-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-yl)piperidine-4-carboxamide

N-[(2-methoxyphenyl)methyl]-1-(11-methyl-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-yl)piperidine-4-carboxamide (PubChem CID 46507730) has the molecular formula C30H29N5O2S and a molecular weight of 523.66 g/mol. Its IUPAC name is N-[(2-methoxyphenyl)methyl]-1-(11-methyl-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-yl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2-methoxyphenyl)methyl]-1-(11-methyl-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-yl)piperidine-4-carboxamide
• PubChem CID: 46507730
• Molecular Formula: C30H29N5O2S
• Molecular Weight: 523.66 g/mol
• Exact Mass: 523.20
• IUPAC Name: N-[(2-methoxyphenyl)methyl]-1-(11-methyl-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-yl)piperidine-4-carboxamide
• SMILES: COc1ccccc1CNC(=O)C1CCN(c2ncnc3c2sc2nc(C)cc(-c4ccccc4)c23)CC1
• InChI: InChI=1S/C30H29N5O2S/c1-19-16-23(20-8-4-3-5-9-20)25-26-27(38-30(25)34-19)28(33-18-32-26)35-14-12-21(13-15-35)29(36)31-17-22-10-6-7-11-24(22)37-2/h3-11,16,18,21H,12-15,17H2,1-2H3,(H,31,36)
• InChIKey: ZVRGMPODUKKCCP-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 80.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.66
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxyphenyl)methyl]-1-(11-methyl-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-yl)piperidine-4-carboxamide?

The IUPAC name of N-[(2-methoxyphenyl)methyl]-1-(11-methyl-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-yl)piperidine-4-carboxamide (CID 46507730) is N-[(2-methoxyphenyl)methyl]-1-(11-methyl-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-yl)piperidine-4-carboxamide.

What is the SMILES notation for N-[(2-methoxyphenyl)methyl]-1-(11-methyl-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-yl)piperidine-4-carboxamide?

The canonical SMILES for N-[(2-methoxyphenyl)methyl]-1-(11-methyl-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-yl)piperidine-4-carboxamide is COc1ccccc1CNC(=O)C1CCN(c2ncnc3c2sc2nc(C)cc(-c4ccccc4)c23)CC1.

What is the InChIKey of N-[(2-methoxyphenyl)methyl]-1-(11-methyl-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-yl)piperidine-4-carboxamide?

The InChIKey is ZVRGMPODUKKCCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O2S/c1-19-16-23(20-8-4-3-5-9-20)25-26-27(38-30(25)34-19)28(33-18-32-26)35-14-12-21(13-15-35)29(36)31-17-22-10-6-7-11-24(22)37-2/h3-11,16,18,21H,12-15,17H2,1-2H3,(H,31,36).

What are the key properties of N-[(2-methoxyphenyl)methyl]-1-(11-methyl-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-yl)piperidine-4-carboxamide?

N-[(2-methoxyphenyl)methyl]-1-(11-methyl-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-yl)piperidine-4-carboxamide has a molecular weight of 523.66 g/mol, XLogP of 5.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-methoxyphenyl)methyl]-1-(11-methyl-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-yl)piperidine-4-carboxamide is sourced from PubChem (CID 46507730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).