(E)-4-(azepan-1-yl)-1-[3-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one

C31H33ClN6O2S — CID 59586969

About (E)-4-(azepan-1-yl)-1-[3-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one

(E)-4-(azepan-1-yl)-1-[3-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one (PubChem CID 59586969) has the molecular formula C31H33ClN6O2S and a molecular weight of 589.17 g/mol. Its IUPAC name is (E)-4-(azepan-1-yl)-1-[3-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one.

Molecular Properties

• Compound Name: (E)-4-(azepan-1-yl)-1-[3-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one
• PubChem CID: 59586969
• Molecular Formula: C31H33ClN6O2S
• Molecular Weight: 589.17 g/mol
• Exact Mass: 588.21
• IUPAC Name: (E)-4-(azepan-1-yl)-1-[3-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one
• SMILES: O=C(/C=C/CN1CCCCCC1)N1CCc2c(sc3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)C1
• InChI: InChI=1S/C31H33ClN6O2S/c32-25-18-22(10-11-26(25)40-20-23-8-3-4-13-33-23)36-30-29-24-12-17-38(19-27(24)41-31(29)35-21-34-30)28(39)9-7-16-37-14-5-1-2-6-15-37/h3-4,7-11,13,18,21H,1-2,5-6,12,14-17,19-20H2,(H,34,35,36)/b9-7+
• InChIKey: SBNUDYHXSUQGTA-VQHVLOKHSA-N
• XLogP: 6.38
• TPSA: 83.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.17
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-4-(azepan-1-yl)-1-[3-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one?

The IUPAC name of (E)-4-(azepan-1-yl)-1-[3-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one (CID 59586969) is (E)-4-(azepan-1-yl)-1-[3-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one.

What is the SMILES notation for (E)-4-(azepan-1-yl)-1-[3-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one?

The canonical SMILES for (E)-4-(azepan-1-yl)-1-[3-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one is O=C(/C=C/CN1CCCCCC1)N1CCc2c(sc3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)C1.

What is the InChIKey of (E)-4-(azepan-1-yl)-1-[3-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one?

The InChIKey is SBNUDYHXSUQGTA-VQHVLOKHSA-N. The full InChI is InChI=1S/C31H33ClN6O2S/c32-25-18-22(10-11-26(25)40-20-23-8-3-4-13-33-23)36-30-29-24-12-17-38(19-27(24)41-31(29)35-21-34-30)28(39)9-7-16-37-14-5-1-2-6-15-37/h3-4,7-11,13,18,21H,1-2,5-6,12,14-17,19-20H2,(H,34,35,36)/b9-7+.

What are the key properties of (E)-4-(azepan-1-yl)-1-[3-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one?

(E)-4-(azepan-1-yl)-1-[3-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one has a molecular weight of 589.17 g/mol, XLogP of 6.38, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-(azepan-1-yl)-1-[3-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one is sourced from PubChem (CID 59586969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).