1-[2-[[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]-5-pyrrolidin-1-ylphenyl]but-3-en-2-one

C31H28Cl2N6O3 — CID 160832293

About 1-[2-[[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]-5-pyrrolidin-1-ylphenyl]but-3-en-2-one

1-[2-[[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]-5-pyrrolidin-1-ylphenyl]but-3-en-2-one (PubChem CID 160832293) has the molecular formula C31H28Cl2N6O3 and a molecular weight of 603.51 g/mol. Its IUPAC name is 1-[2-[[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]-5-pyrrolidin-1-ylphenyl]but-3-en-2-one.

Molecular Properties

• Compound Name: 1-[2-[[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]-5-pyrrolidin-1-ylphenyl]but-3-en-2-one
• PubChem CID: 160832293
• Molecular Formula: C31H28Cl2N6O3
• Molecular Weight: 603.51 g/mol
• Exact Mass: 602.16
• IUPAC Name: 1-[2-[[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]-5-pyrrolidin-1-ylphenyl]but-3-en-2-one
• SMILES: C=CC(=O)Cc1cc(N2CCCC2)ccc1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c3nccn3c2n1
• InChI: InChI=1S/C31H28Cl2N6O3/c1-4-21(40)14-18-13-20(38-10-5-6-11-38)7-8-23(18)36-31-35-17-19-15-22(30-34-9-12-39(30)29(19)37-31)26-27(32)24(41-2)16-25(42-3)28(26)33/h4,7-9,12-13,15-17H,1,5-6,10-11,14H2,2-3H3,(H,35,36,37)
• InChIKey: SGYLQEBTMNOOBZ-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 93.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.51
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[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]-5-pyrrolidin-1-ylphenyl]but-3-en-2-one?

The IUPAC name of 1-[2-[[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]-5-pyrrolidin-1-ylphenyl]but-3-en-2-one (CID 160832293) is 1-[2-[[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]-5-pyrrolidin-1-ylphenyl]but-3-en-2-one.

What is the SMILES notation for 1-[2-[[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]-5-pyrrolidin-1-ylphenyl]but-3-en-2-one?

The canonical SMILES for 1-[2-[[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]-5-pyrrolidin-1-ylphenyl]but-3-en-2-one is C=CC(=O)Cc1cc(N2CCCC2)ccc1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c3nccn3c2n1.

What is the InChIKey of 1-[2-[[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]-5-pyrrolidin-1-ylphenyl]but-3-en-2-one?

The InChIKey is SGYLQEBTMNOOBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28Cl2N6O3/c1-4-21(40)14-18-13-20(38-10-5-6-11-38)7-8-23(18)36-31-35-17-19-15-22(30-34-9-12-39(30)29(19)37-31)26-27(32)24(41-2)16-25(42-3)28(26)33/h4,7-9,12-13,15-17H,1,5-6,10-11,14H2,2-3H3,(H,35,36,37).

What are the key properties of 1-[2-[[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]-5-pyrrolidin-1-ylphenyl]but-3-en-2-one?

1-[2-[[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]-5-pyrrolidin-1-ylphenyl]but-3-en-2-one has a molecular weight of 603.51 g/mol, XLogP of 6.91, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[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]-5-pyrrolidin-1-ylphenyl]but-3-en-2-one is sourced from PubChem (CID 160832293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).