[(E)-4-[3-[[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-carbonyl]amino]piperidin-1-yl]-4-oxobut-2-enyl]carbamic acid

C32H30N6O6S — CID 130475286

About [(E)-4-[3-[[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-carbonyl]amino]piperidin-1-yl]-4-oxobut-2-enyl]carbamic acid

[(E)-4-[3-[[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-carbonyl]amino]piperidin-1-yl]-4-oxobut-2-enyl]carbamic acid (PubChem CID 130475286) has the molecular formula C32H30N6O6S and a molecular weight of 626.70 g/mol. Its IUPAC name is [(E)-4-[3-[[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-carbonyl]amino]piperidin-1-yl]-4-oxobut-2-enyl]carbamic acid.

Molecular Properties

• Compound Name: [(E)-4-[3-[[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-carbonyl]amino]piperidin-1-yl]-4-oxobut-2-enyl]carbamic acid
• PubChem CID: 130475286
• Molecular Formula: C32H30N6O6S
• Molecular Weight: 626.70 g/mol
• Exact Mass: 626.19
• IUPAC Name: [(E)-4-[3-[[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-carbonyl]amino]piperidin-1-yl]-4-oxobut-2-enyl]carbamic acid
• SMILES: Cc1cc(Oc2ccccc2)ccc1N1C(=O)Nc2c(C(=O)NC3CCCN(C(=O)/C=C/CNC(=O)O)C3)sc3nccc1c23
• InChI: InChI=1S/C32H30N6O6S/c1-19-17-22(44-21-8-3-2-4-9-21)11-12-23(19)38-24-13-15-33-30-26(24)27(36-31(38)41)28(45-30)29(40)35-20-7-6-16-37(18-20)25(39)10-5-14-34-32(42)43/h2-5,8-13,15,17,20,34H,6-7,14,16,18H2,1H3,(H,35,40)(H,36,41)(H,42,43)/b10-5+
• InChIKey: AZOYCYWVLBACBN-BJMVGYQFSA-N
• XLogP: 5.63
• TPSA: 153.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.70
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E)-4-[3-[[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-carbonyl]amino]piperidin-1-yl]-4-oxobut-2-enyl]carbamic acid?

The IUPAC name of [(E)-4-[3-[[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-carbonyl]amino]piperidin-1-yl]-4-oxobut-2-enyl]carbamic acid (CID 130475286) is [(E)-4-[3-[[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-carbonyl]amino]piperidin-1-yl]-4-oxobut-2-enyl]carbamic acid.

What is the SMILES notation for [(E)-4-[3-[[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-carbonyl]amino]piperidin-1-yl]-4-oxobut-2-enyl]carbamic acid?

The canonical SMILES for [(E)-4-[3-[[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-carbonyl]amino]piperidin-1-yl]-4-oxobut-2-enyl]carbamic acid is Cc1cc(Oc2ccccc2)ccc1N1C(=O)Nc2c(C(=O)NC3CCCN(C(=O)/C=C/CNC(=O)O)C3)sc3nccc1c23.

What is the InChIKey of [(E)-4-[3-[[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-carbonyl]amino]piperidin-1-yl]-4-oxobut-2-enyl]carbamic acid?

The InChIKey is AZOYCYWVLBACBN-BJMVGYQFSA-N. The full InChI is InChI=1S/C32H30N6O6S/c1-19-17-22(44-21-8-3-2-4-9-21)11-12-23(19)38-24-13-15-33-30-26(24)27(36-31(38)41)28(45-30)29(40)35-20-7-6-16-37(18-20)25(39)10-5-14-34-32(42)43/h2-5,8-13,15,17,20,34H,6-7,14,16,18H2,1H3,(H,35,40)(H,36,41)(H,42,43)/b10-5+.

What are the key properties of [(E)-4-[3-[[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-carbonyl]amino]piperidin-1-yl]-4-oxobut-2-enyl]carbamic acid?

[(E)-4-[3-[[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-carbonyl]amino]piperidin-1-yl]-4-oxobut-2-enyl]carbamic acid has a molecular weight of 626.70 g/mol, XLogP of 5.63, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-4-[3-[[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-carbonyl]amino]piperidin-1-yl]-4-oxobut-2-enyl]carbamic acid is sourced from PubChem (CID 130475286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).