N-[(3R)-1-[(3E)-5-(methylamino)penta-1,3-dien-2-yl]piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C33H34N6O3S — CID 129223055

About N-[(3R)-1-[(3E)-5-(methylamino)penta-1,3-dien-2-yl]piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

N-[(3R)-1-[(3E)-5-(methylamino)penta-1,3-dien-2-yl]piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 129223055) has the molecular formula C33H34N6O3S and a molecular weight of 594.74 g/mol. Its IUPAC name is N-[(3R)-1-[(3E)-5-(methylamino)penta-1,3-dien-2-yl]piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

Molecular Properties

• Compound Name: N-[(3R)-1-[(3E)-5-(methylamino)penta-1,3-dien-2-yl]piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• PubChem CID: 129223055
• Molecular Formula: C33H34N6O3S
• Molecular Weight: 594.74 g/mol
• Exact Mass: 594.24
• IUPAC Name: N-[(3R)-1-[(3E)-5-(methylamino)penta-1,3-dien-2-yl]piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• SMILES: C=C(/C=C/CNC)N1CCC[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccc(Oc3ccccc3)cc2C)C1
• InChI: InChI=1S/C33H34N6O3S/c1-21-19-25(42-24-11-5-4-6-12-24)13-14-26(21)39-27-15-17-35-32-28(27)29(37-33(39)41)30(43-32)31(40)36-23-10-8-18-38(20-23)22(2)9-7-16-34-3/h4-7,9,11-15,17,19,23,34H,2,8,10,16,18,20H2,1,3H3,(H,36,40)(H,37,41)/b9-7+/t23-/m1/s1
• InChIKey: YEHAVVGQRHMESG-ISGGHPHESA-N
• XLogP: 6.56
• TPSA: 98.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.74
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[(3E)-5-(methylamino)penta-1,3-dien-2-yl]piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The IUPAC name of N-[(3R)-1-[(3E)-5-(methylamino)penta-1,3-dien-2-yl]piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 129223055) is N-[(3R)-1-[(3E)-5-(methylamino)penta-1,3-dien-2-yl]piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

What is the SMILES notation for N-[(3R)-1-[(3E)-5-(methylamino)penta-1,3-dien-2-yl]piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The canonical SMILES for N-[(3R)-1-[(3E)-5-(methylamino)penta-1,3-dien-2-yl]piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is C=C(/C=C/CNC)N1CCC[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccc(Oc3ccccc3)cc2C)C1.

What is the InChIKey of N-[(3R)-1-[(3E)-5-(methylamino)penta-1,3-dien-2-yl]piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The InChIKey is YEHAVVGQRHMESG-ISGGHPHESA-N. The full InChI is InChI=1S/C33H34N6O3S/c1-21-19-25(42-24-11-5-4-6-12-24)13-14-26(21)39-27-15-17-35-32-28(27)29(37-33(39)41)30(43-32)31(40)36-23-10-8-18-38(20-23)22(2)9-7-16-34-3/h4-7,9,11-15,17,19,23,34H,2,8,10,16,18,20H2,1,3H3,(H,36,40)(H,37,41)/b9-7+/t23-/m1/s1.

What are the key properties of N-[(3R)-1-[(3E)-5-(methylamino)penta-1,3-dien-2-yl]piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

N-[(3R)-1-[(3E)-5-(methylamino)penta-1,3-dien-2-yl]piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 594.74 g/mol, XLogP of 6.56, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-1-[(3E)-5-(methylamino)penta-1,3-dien-2-yl]piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 129223055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).