7-[2-(iodomethyl)-3,4,5-trimethoxyphenyl]-6-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C30H31IN6O5S — CID 89322352

About 7-[2-(iodomethyl)-3,4,5-trimethoxyphenyl]-6-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

7-[2-(iodomethyl)-3,4,5-trimethoxyphenyl]-6-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 89322352) has the molecular formula C30H31IN6O5S and a molecular weight of 714.59 g/mol. Its IUPAC name is 7-[2-(iodomethyl)-3,4,5-trimethoxyphenyl]-6-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

Molecular Properties

• Compound Name: 7-[2-(iodomethyl)-3,4,5-trimethoxyphenyl]-6-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• PubChem CID: 89322352
• Molecular Formula: C30H31IN6O5S
• Molecular Weight: 714.59 g/mol
• Exact Mass: 714.11
• IUPAC Name: 7-[2-(iodomethyl)-3,4,5-trimethoxyphenyl]-6-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• SMILES: COc1cc(N2C(=O)Nc3c(C(=O)Nc4ccc(CN5CCCCC5)cc4)sc4ncnc2c34)c(CI)c(OC)c1OC
• InChI: InChI=1S/C30H31IN6O5S/c1-40-21-13-20(19(14-31)24(41-2)25(21)42-3)37-27-22-23(35-30(37)39)26(43-29(22)33-16-32-27)28(38)34-18-9-7-17(8-10-18)15-36-11-5-4-6-12-36/h7-10,13,16H,4-6,11-12,14-15H2,1-3H3,(H,34,38)(H,35,39)
• InChIKey: OGNVHPKAZOMNCK-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 118.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.59
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[2-(iodomethyl)-3,4,5-trimethoxyphenyl]-6-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The IUPAC name of 7-[2-(iodomethyl)-3,4,5-trimethoxyphenyl]-6-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 89322352) is 7-[2-(iodomethyl)-3,4,5-trimethoxyphenyl]-6-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

What is the SMILES notation for 7-[2-(iodomethyl)-3,4,5-trimethoxyphenyl]-6-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The canonical SMILES for 7-[2-(iodomethyl)-3,4,5-trimethoxyphenyl]-6-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is COc1cc(N2C(=O)Nc3c(C(=O)Nc4ccc(CN5CCCCC5)cc4)sc4ncnc2c34)c(CI)c(OC)c1OC.

What is the InChIKey of 7-[2-(iodomethyl)-3,4,5-trimethoxyphenyl]-6-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The InChIKey is OGNVHPKAZOMNCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31IN6O5S/c1-40-21-13-20(19(14-31)24(41-2)25(21)42-3)37-27-22-23(35-30(37)39)26(43-29(22)33-16-32-27)28(38)34-18-9-7-17(8-10-18)15-36-11-5-4-6-12-36/h7-10,13,16H,4-6,11-12,14-15H2,1-3H3,(H,34,38)(H,35,39).

What are the key properties of 7-[2-(iodomethyl)-3,4,5-trimethoxyphenyl]-6-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

7-[2-(iodomethyl)-3,4,5-trimethoxyphenyl]-6-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 714.59 g/mol, XLogP of 6.57, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-(iodomethyl)-3,4,5-trimethoxyphenyl]-6-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 89322352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).