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

C30H32N6O5S — CID 89162444

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

6-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-7-(3,4,5-trimethoxy-2-methylphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 89162444) has the molecular formula C30H32N6O5S and a molecular weight of 588.69 g/mol. Its IUPAC name is 6-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-7-(3,4,5-trimethoxy-2-methylphenyl)-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: 6-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-7-(3,4,5-trimethoxy-2-methylphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• PubChem CID: 89162444
• Molecular Formula: C30H32N6O5S
• Molecular Weight: 588.69 g/mol
• Exact Mass: 588.22
• IUPAC Name: 6-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-7-(3,4,5-trimethoxy-2-methylphenyl)-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(C)c(OC)c1OC
• InChI: InChI=1S/C30H32N6O5S/c1-17-20(14-21(39-2)25(41-4)24(17)40-3)36-27-22-23(34-30(36)38)26(42-29(22)32-16-31-27)28(37)33-19-10-8-18(9-11-19)15-35-12-6-5-7-13-35/h8-11,14,16H,5-7,12-13,15H2,1-4H3,(H,33,37)(H,34,38)
• InChIKey: RAQGXICTDMRTEB-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 118.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.69
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-7-(3,4,5-trimethoxy-2-methylphenyl)-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 6-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-7-(3,4,5-trimethoxy-2-methylphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 89162444) is 6-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-7-(3,4,5-trimethoxy-2-methylphenyl)-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 6-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-7-(3,4,5-trimethoxy-2-methylphenyl)-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 6-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-7-(3,4,5-trimethoxy-2-methylphenyl)-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(C)c(OC)c1OC.

What is the InChIKey of 6-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-7-(3,4,5-trimethoxy-2-methylphenyl)-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 RAQGXICTDMRTEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O5S/c1-17-20(14-21(39-2)25(41-4)24(17)40-3)36-27-22-23(34-30(36)38)26(42-29(22)32-16-31-27)28(37)33-19-10-8-18(9-11-19)15-35-12-6-5-7-13-35/h8-11,14,16H,5-7,12-13,15H2,1-4H3,(H,33,37)(H,34,38).

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

6-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-7-(3,4,5-trimethoxy-2-methylphenyl)-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 588.69 g/mol, XLogP of 5.95, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-7-(3,4,5-trimethoxy-2-methylphenyl)-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 89162444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).