1-[4-[3-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-[2-(dimethylamino)ethylamino]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]propyl]piperazin-1-yl]prop-2-en-1-one;1-[4-[3-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-[[3-hydroxy-2-(hydroxymethyl)propyl]amino]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]propyl]piperazin-1-yl]prop-2-en-1-one;1-[4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(methylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]methyl]piperazin-1-yl]prop-2-en-1-one

C88H102Cl6N22O11 — CID 157098744

About 1-[4-[3-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-[2-(dimethylamino)ethylamino]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]propyl]piperazin-1-yl]prop-2-en-1-one;1-[4-[3-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-[[3-hydroxy-2-(hydroxymethyl)propyl]amino]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]propyl]piperazin-1-yl]prop-2-en-1-one;1-[4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(methylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]methyl]piperazin-1-yl]prop-2-en-1-one

1-[4-[3-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-[2-(dimethylamino)ethylamino]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]propyl]piperazin-1-yl]prop-2-en-1-one;1-[4-[3-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-[[3-hydroxy-2-(hydroxymethyl)propyl]amino]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]propyl]piperazin-1-yl]prop-2-en-1-one;1-[4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(methylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]methyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 157098744) has the molecular formula C88H102Cl6N22O11 and a molecular weight of 1856.64 g/mol. Its IUPAC name is 1-[4-[3-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-[2-(dimethylamino)ethylamino]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]propyl]piperazin-1-yl]prop-2-en-1-one;1-[4-[3-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-[[3-hydroxy-2-(hydroxymethyl)propyl]amino]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]propyl]piperazin-1-yl]prop-2-en-1-one;1-[4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(methylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]methyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[3-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-[2-(dimethylamino)ethylamino]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]propyl]piperazin-1-yl]prop-2-en-1-one;1-[4-[3-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-[[3-hydroxy-2-(hydroxymethyl)propyl]amino]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]propyl]piperazin-1-yl]prop-2-en-1-one;1-[4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(methylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]methyl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 157098744
• Molecular Formula: C88H102Cl6N22O11
• Molecular Weight: 1856.64 g/mol
• Exact Mass: 1852.62
• IUPAC Name: 1-[4-[3-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-[2-(dimethylamino)ethylamino]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]propyl]piperazin-1-yl]prop-2-en-1-one;1-[4-[3-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-[[3-hydroxy-2-(hydroxymethyl)propyl]amino]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]propyl]piperazin-1-yl]prop-2-en-1-one;1-[4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(methylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]methyl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(CCCc2cn3c(n2)c(-c2c(Cl)c(OC)cc(OC)c2Cl)cc2cnc(NCC(CO)CO)nc23)CC1.C=CC(=O)N1CCN(CCCc2cn3c(n2)c(-c2c(Cl)c(OC)cc(OC)c2Cl)cc2cnc(NCCN(C)C)nc23)CC1.C=CC(=O)N1CCN(Cc2cn3c(n2)c(-c2c(Cl)c(OC)cc(OC)c2Cl)cc2cnc(NC)nc23)CC1
• InChI: InChI=1S/C31H38Cl2N8O3.C31H37Cl2N7O5.C26H27Cl2N7O3/c1-6-25(42)40-14-12-39(13-15-40)10-7-8-21-19-41-29-20(18-35-31(37-29)34-9-11-38(2)3)16-22(30(41)36-21)26-27(32)23(43-4)17-24(44-5)28(26)33;1-4-25(43)39-10-8-38(9-11-39)7-5-6-21-16-40-29-20(15-35-31(37-29)34-14-19(17-41)18-42)12-22(30(40)36-21)26-27(32)23(44-2)13-24(45-3)28(26)33;1-5-20(36)34-8-6-33(7-9-34)13-16-14-35-24-15(12-30-26(29-2)32-24)10-17(25(35)31-16)21-22(27)18(37-3)11-19(38-4)23(21)28/h6,16-19H,1,7-15H2,2-5H3,(H,34,35,37);4,12-13,15-16,19,41-42H,1,5-11,14,17-18H2,2-3H3,(H,34,35,37);5,10-12,14H,1,6-9,13H2,2-4H3,(H,29,30,32)
• InChIKey: AFNACYRAATYJES-UHFFFAOYSA-N
• XLogP: 12.19
• TPSA: 335.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 30
• Rotatable Bonds: 32
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1856.64
LogP ≤ 5	12.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-[2-(dimethylamino)ethylamino]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]propyl]piperazin-1-yl]prop-2-en-1-one;1-[4-[3-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-[[3-hydroxy-2-(hydroxymethyl)propyl]amino]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]propyl]piperazin-1-yl]prop-2-en-1-one;1-[4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(methylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]methyl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[3-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-[2-(dimethylamino)ethylamino]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]propyl]piperazin-1-yl]prop-2-en-1-one;1-[4-[3-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-[[3-hydroxy-2-(hydroxymethyl)propyl]amino]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]propyl]piperazin-1-yl]prop-2-en-1-one;1-[4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(methylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]methyl]piperazin-1-yl]prop-2-en-1-one (CID 157098744) is 1-[4-[3-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-[2-(dimethylamino)ethylamino]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]propyl]piperazin-1-yl]prop-2-en-1-one;1-[4-[3-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-[[3-hydroxy-2-(hydroxymethyl)propyl]amino]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]propyl]piperazin-1-yl]prop-2-en-1-one;1-[4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(methylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]methyl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[3-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-[2-(dimethylamino)ethylamino]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]propyl]piperazin-1-yl]prop-2-en-1-one;1-[4-[3-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-[[3-hydroxy-2-(hydroxymethyl)propyl]amino]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]propyl]piperazin-1-yl]prop-2-en-1-one;1-[4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(methylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]methyl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[3-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-[2-(dimethylamino)ethylamino]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]propyl]piperazin-1-yl]prop-2-en-1-one;1-[4-[3-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-[[3-hydroxy-2-(hydroxymethyl)propyl]amino]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]propyl]piperazin-1-yl]prop-2-en-1-one;1-[4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(methylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]methyl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(CCCc2cn3c(n2)c(-c2c(Cl)c(OC)cc(OC)c2Cl)cc2cnc(NCC(CO)CO)nc23)CC1.C=CC(=O)N1CCN(CCCc2cn3c(n2)c(-c2c(Cl)c(OC)cc(OC)c2Cl)cc2cnc(NCCN(C)C)nc23)CC1.C=CC(=O)N1CCN(Cc2cn3c(n2)c(-c2c(Cl)c(OC)cc(OC)c2Cl)cc2cnc(NC)nc23)CC1.

What is the InChIKey of 1-[4-[3-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-[2-(dimethylamino)ethylamino]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]propyl]piperazin-1-yl]prop-2-en-1-one;1-[4-[3-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-[[3-hydroxy-2-(hydroxymethyl)propyl]amino]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]propyl]piperazin-1-yl]prop-2-en-1-one;1-[4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(methylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]methyl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is AFNACYRAATYJES-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38Cl2N8O3.C31H37Cl2N7O5.C26H27Cl2N7O3/c1-6-25(42)40-14-12-39(13-15-40)10-7-8-21-19-41-29-20(18-35-31(37-29)34-9-11-38(2)3)16-22(30(41)36-21)26-27(32)23(43-4)17-24(44-5)28(26)33;1-4-25(43)39-10-8-38(9-11-39)7-5-6-21-16-40-29-20(15-35-31(37-29)34-14-19(17-41)18-42)12-22(30(40)36-21)26-27(32)23(44-2)13-24(45-3)28(26)33;1-5-20(36)34-8-6-33(7-9-34)13-16-14-35-24-15(12-30-26(29-2)32-24)10-17(25(35)31-16)21-22(27)18(37-3)11-19(38-4)23(21)28/h6,16-19H,1,7-15H2,2-5H3,(H,34,35,37);4,12-13,15-16,19,41-42H,1,5-11,14,17-18H2,2-3H3,(H,34,35,37);5,10-12,14H,1,6-9,13H2,2-4H3,(H,29,30,32).

What are the key properties of 1-[4-[3-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-[2-(dimethylamino)ethylamino]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]propyl]piperazin-1-yl]prop-2-en-1-one;1-[4-[3-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-[[3-hydroxy-2-(hydroxymethyl)propyl]amino]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]propyl]piperazin-1-yl]prop-2-en-1-one;1-[4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(methylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]methyl]piperazin-1-yl]prop-2-en-1-one?

1-[4-[3-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-[2-(dimethylamino)ethylamino]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]propyl]piperazin-1-yl]prop-2-en-1-one;1-[4-[3-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-[[3-hydroxy-2-(hydroxymethyl)propyl]amino]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]propyl]piperazin-1-yl]prop-2-en-1-one;1-[4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(methylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]methyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 1856.64 g/mol, XLogP of 12.19, 32 rotatable bonds, 5 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-[2-(dimethylamino)ethylamino]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]propyl]piperazin-1-yl]prop-2-en-1-one;1-[4-[3-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-[[3-hydroxy-2-(hydroxymethyl)propyl]amino]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]propyl]piperazin-1-yl]prop-2-en-1-one;1-[4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(methylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]methyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 157098744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).