N-[3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]phenyl]prop-2-enamide

C26H20Cl2N6O3 — CID 138583728

About N-[3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]phenyl]prop-2-enamide

N-[3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]phenyl]prop-2-enamide (PubChem CID 138583728) has the molecular formula C26H20Cl2N6O3 and a molecular weight of 535.39 g/mol. Its IUPAC name is N-[3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 138583728
• Molecular Formula: C26H20Cl2N6O3
• Molecular Weight: 535.39 g/mol
• Exact Mass: 534.10
• IUPAC Name: N-[3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(Nc2ncc3cc(-c4c(Cl)c(OC)cc(OC)c4Cl)c4nccn4c3n2)c1
• InChI: InChI=1S/C26H20Cl2N6O3/c1-4-20(35)31-15-6-5-7-16(11-15)32-26-30-13-14-10-17(25-29-8-9-34(25)24(14)33-26)21-22(27)18(36-2)12-19(37-3)23(21)28/h4-13H,1H2,2-3H3,(H,31,35)(H,30,32,33)
• InChIKey: BVYUGQFOXKXRRD-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 102.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.39
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
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 N-[3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]phenyl]prop-2-enamide (CID 138583728) is N-[3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2ncc3cc(-c4c(Cl)c(OC)cc(OC)c4Cl)c4nccn4c3n2)c1.

What is the InChIKey of N-[3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]phenyl]prop-2-enamide?

The InChIKey is BVYUGQFOXKXRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20Cl2N6O3/c1-4-20(35)31-15-6-5-7-16(11-15)32-26-30-13-14-10-17(25-29-8-9-34(25)24(14)33-26)21-22(27)18(36-2)12-19(37-3)23(21)28/h4-13H,1H2,2-3H3,(H,31,35)(H,30,32,33).

What are the key properties of N-[3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]phenyl]prop-2-enamide?

N-[3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]phenyl]prop-2-enamide has a molecular weight of 535.39 g/mol, XLogP of 6.14, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 138583728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).