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-[3-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-12-[2-(4-methylpiperazin-1-yl)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-difluoro-3,5-dimethoxyphenyl)-12-(oxolan-3-ylmethylamino)-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

C97H117Cl2F4N23O12 — CID 163454188

About 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-[3-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-12-[2-(4-methylpiperazin-1-yl)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-difluoro-3,5-dimethoxyphenyl)-12-(oxolan-3-ylmethylamino)-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-[3-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-12-[2-(4-methylpiperazin-1-yl)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-difluoro-3,5-dimethoxyphenyl)-12-(oxolan-3-ylmethylamino)-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 (PubChem CID 163454188) has the molecular formula C97H117Cl2F4N23O12 and a molecular weight of 1944.05 g/mol. Its IUPAC name is 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-[3-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-12-[2-(4-methylpiperazin-1-yl)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-difluoro-3,5-dimethoxyphenyl)-12-(oxolan-3-ylmethylamino)-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.

Molecular Properties

• Compound Name: 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-[3-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-12-[2-(4-methylpiperazin-1-yl)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-difluoro-3,5-dimethoxyphenyl)-12-(oxolan-3-ylmethylamino)-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
• PubChem CID: 163454188
• Molecular Formula: C97H117Cl2F4N23O12
• Molecular Weight: 1944.05 g/mol
• Exact Mass: 1941.86
• IUPAC Name: 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-[3-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-12-[2-(4-methylpiperazin-1-yl)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-difluoro-3,5-dimethoxyphenyl)-12-(oxolan-3-ylmethylamino)-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
• 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(F)c(OC)cc(OC)c2F)cc2cnc(NCC4CCOC4)nc23)CC1.C=CC(=O)N1CCN(CCCc2cn3c(n2)c(-c2c(F)c(OC)cc(OC)c2F)cc2cnc(NCCN4CCN(C)CC4)nc23)CC1
• InChI: InChI=1S/C34H43F2N9O3.C32H37F2N7O4.C31H37Cl2N7O5/c1-5-28(46)44-17-15-42(16-18-44)9-6-7-24-22-45-32-23(21-38-34(40-32)37-8-10-43-13-11-41(2)12-14-43)19-25(33(45)39-24)29-30(35)26(47-3)20-27(48-4)31(29)36;1-4-26(42)40-11-9-39(10-12-40)8-5-6-22-18-41-30-21(17-36-32(38-30)35-16-20-7-13-45-19-20)14-23(31(41)37-22)27-28(33)24(43-2)15-25(44-3)29(27)34;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/h5,19-22H,1,6-18H2,2-4H3,(H,37,38,40);4,14-15,17-18,20H,1,5-13,16,19H2,2-3H3,(H,35,36,38);4,12-13,15-16,19,41-42H,1,5-11,14,17-18H2,2-3H3,(H,34,35,37)
• InChIKey: BJBGVKJKQICQJP-UHFFFAOYSA-N
• XLogP: 10.66
• TPSA: 347.53 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 32
• Rotatable Bonds: 36
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1944.05
LogP ≤ 5	10.66
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	32

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-[[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-[3-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-12-[2-(4-methylpiperazin-1-yl)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-difluoro-3,5-dimethoxyphenyl)-12-(oxolan-3-ylmethylamino)-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?

The IUPAC name of 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-[3-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-12-[2-(4-methylpiperazin-1-yl)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-difluoro-3,5-dimethoxyphenyl)-12-(oxolan-3-ylmethylamino)-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 (CID 163454188) is 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-[3-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-12-[2-(4-methylpiperazin-1-yl)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-difluoro-3,5-dimethoxyphenyl)-12-(oxolan-3-ylmethylamino)-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.

What is the SMILES notation for 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-[3-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-12-[2-(4-methylpiperazin-1-yl)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-difluoro-3,5-dimethoxyphenyl)-12-(oxolan-3-ylmethylamino)-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?

The canonical SMILES for 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-[3-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-12-[2-(4-methylpiperazin-1-yl)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-difluoro-3,5-dimethoxyphenyl)-12-(oxolan-3-ylmethylamino)-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 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(F)c(OC)cc(OC)c2F)cc2cnc(NCC4CCOC4)nc23)CC1.C=CC(=O)N1CCN(CCCc2cn3c(n2)c(-c2c(F)c(OC)cc(OC)c2F)cc2cnc(NCCN4CCN(C)CC4)nc23)CC1.

What is the InChIKey of 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-[3-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-12-[2-(4-methylpiperazin-1-yl)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-difluoro-3,5-dimethoxyphenyl)-12-(oxolan-3-ylmethylamino)-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?

The InChIKey is BJBGVKJKQICQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43F2N9O3.C32H37F2N7O4.C31H37Cl2N7O5/c1-5-28(46)44-17-15-42(16-18-44)9-6-7-24-22-45-32-23(21-38-34(40-32)37-8-10-43-13-11-41(2)12-14-43)19-25(33(45)39-24)29-30(35)26(47-3)20-27(48-4)31(29)36;1-4-26(42)40-11-9-39(10-12-40)8-5-6-22-18-41-30-21(17-36-32(38-30)35-16-20-7-13-45-19-20)14-23(31(41)37-22)27-28(33)24(43-2)15-25(44-3)29(27)34;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/h5,19-22H,1,6-18H2,2-4H3,(H,37,38,40);4,14-15,17-18,20H,1,5-13,16,19H2,2-3H3,(H,35,36,38);4,12-13,15-16,19,41-42H,1,5-11,14,17-18H2,2-3H3,(H,34,35,37).

What are the key properties of 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-[3-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-12-[2-(4-methylpiperazin-1-yl)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-difluoro-3,5-dimethoxyphenyl)-12-(oxolan-3-ylmethylamino)-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-[3-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-12-[2-(4-methylpiperazin-1-yl)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-difluoro-3,5-dimethoxyphenyl)-12-(oxolan-3-ylmethylamino)-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 has a molecular weight of 1944.05 g/mol, XLogP of 10.66, 36 rotatable bonds, 5 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 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-[3-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-12-[2-(4-methylpiperazin-1-yl)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-difluoro-3,5-dimethoxyphenyl)-12-(oxolan-3-ylmethylamino)-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 is sourced from PubChem (CID 163454188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).