N-(3-methoxyphenyl)-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

C29H27N5O2S — CID 46507727

About N-(3-methoxyphenyl)-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-(3-methoxyphenyl)-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 46507727) has the molecular formula C29H27N5O2S and a molecular weight of 509.64 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-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-(3-methoxyphenyl)-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: 46507727
• Molecular Formula: C29H27N5O2S
• Molecular Weight: 509.64 g/mol
• Exact Mass: 509.19
• IUPAC Name: N-(3-methoxyphenyl)-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: COc1cccc(NC(=O)C2CCN(c3ncnc4c3sc3nc(C)cc(-c5ccccc5)c34)CC2)c1
• InChI: InChI=1S/C29H27N5O2S/c1-18-15-23(19-7-4-3-5-8-19)24-25-26(37-29(24)32-18)27(31-17-30-25)34-13-11-20(12-14-34)28(35)33-21-9-6-10-22(16-21)36-2/h3-10,15-17,20H,11-14H2,1-2H3,(H,33,35)
• InChIKey: PAGGKPMZTRQKRZ-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 80.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.64
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyphenyl)-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-(3-methoxyphenyl)-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 46507727) is N-(3-methoxyphenyl)-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-(3-methoxyphenyl)-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-(3-methoxyphenyl)-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 COc1cccc(NC(=O)C2CCN(c3ncnc4c3sc3nc(C)cc(-c5ccccc5)c34)CC2)c1.

What is the InChIKey of N-(3-methoxyphenyl)-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 PAGGKPMZTRQKRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O2S/c1-18-15-23(19-7-4-3-5-8-19)24-25-26(37-29(24)32-18)27(31-17-30-25)34-13-11-20(12-14-34)28(35)33-21-9-6-10-22(16-21)36-2/h3-10,15-17,20H,11-14H2,1-2H3,(H,33,35).

What are the key properties of N-(3-methoxyphenyl)-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-(3-methoxyphenyl)-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 509.64 g/mol, XLogP of 6.08, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-methoxyphenyl)-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 46507727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).