N-[3-[7-[2,6-dichloro-3-methoxy-5-(methylamino)phenyl]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]-5-morpholin-4-ylphenyl]prop-2-enamide

C30H27Cl2N7O3 — CID 138599301

About N-[3-[7-[2,6-dichloro-3-methoxy-5-(methylamino)phenyl]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]-5-morpholin-4-ylphenyl]prop-2-enamide

N-[3-[7-[2,6-dichloro-3-methoxy-5-(methylamino)phenyl]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]-5-morpholin-4-ylphenyl]prop-2-enamide (PubChem CID 138599301) has the molecular formula C30H27Cl2N7O3 and a molecular weight of 604.50 g/mol. Its IUPAC name is N-[3-[7-[2,6-dichloro-3-methoxy-5-(methylamino)phenyl]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]-5-morpholin-4-ylphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[7-[2,6-dichloro-3-methoxy-5-(methylamino)phenyl]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]-5-morpholin-4-ylphenyl]prop-2-enamide
• PubChem CID: 138599301
• Molecular Formula: C30H27Cl2N7O3
• Molecular Weight: 604.50 g/mol
• Exact Mass: 603.16
• IUPAC Name: N-[3-[7-[2,6-dichloro-3-methoxy-5-(methylamino)phenyl]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]-5-morpholin-4-ylphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(-c2ncc3cc(-c4c(Cl)c(NC)cc(OC)c4Cl)c4nccn4c3n2)cc(N2CCOCC2)c1
• InChI: InChI=1S/C30H27Cl2N7O3/c1-4-24(40)36-19-11-17(12-20(14-19)38-7-9-42-10-8-38)28-35-16-18-13-21(30-34-5-6-39(30)29(18)37-28)25-26(31)22(33-2)15-23(41-3)27(25)32/h4-6,11-16,33H,1,7-10H2,2-3H3,(H,36,40)
• InChIKey: FOFKITDUBODHES-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 105.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.50
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-methoxy-5-(methylamino)phenyl]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]-5-morpholin-4-ylphenyl]prop-2-enamide?

The IUPAC name of N-[3-[7-[2,6-dichloro-3-methoxy-5-(methylamino)phenyl]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]-5-morpholin-4-ylphenyl]prop-2-enamide (CID 138599301) is N-[3-[7-[2,6-dichloro-3-methoxy-5-(methylamino)phenyl]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]-5-morpholin-4-ylphenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[7-[2,6-dichloro-3-methoxy-5-(methylamino)phenyl]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]-5-morpholin-4-ylphenyl]prop-2-enamide?

The canonical SMILES for N-[3-[7-[2,6-dichloro-3-methoxy-5-(methylamino)phenyl]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]-5-morpholin-4-ylphenyl]prop-2-enamide is C=CC(=O)Nc1cc(-c2ncc3cc(-c4c(Cl)c(NC)cc(OC)c4Cl)c4nccn4c3n2)cc(N2CCOCC2)c1.

What is the InChIKey of N-[3-[7-[2,6-dichloro-3-methoxy-5-(methylamino)phenyl]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]-5-morpholin-4-ylphenyl]prop-2-enamide?

The InChIKey is FOFKITDUBODHES-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27Cl2N7O3/c1-4-24(40)36-19-11-17(12-20(14-19)38-7-9-42-10-8-38)28-35-16-18-13-21(30-34-5-6-39(30)29(18)37-28)25-26(31)22(33-2)15-23(41-3)27(25)32/h4-6,11-16,33H,1,7-10H2,2-3H3,(H,36,40).

What are the key properties of N-[3-[7-[2,6-dichloro-3-methoxy-5-(methylamino)phenyl]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]-5-morpholin-4-ylphenyl]prop-2-enamide?

N-[3-[7-[2,6-dichloro-3-methoxy-5-(methylamino)phenyl]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]-5-morpholin-4-ylphenyl]prop-2-enamide has a molecular weight of 604.50 g/mol, XLogP of 5.93, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[7-[2,6-dichloro-3-methoxy-5-(methylamino)phenyl]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]-5-morpholin-4-ylphenyl]prop-2-enamide is sourced from PubChem (CID 138599301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).