1-[4-[3-[7-(2,6-dichloro-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

C34H43Cl2N9O3 — CID 148634786

IUPAC1-[4-[3-[7-(2,6-dichloro-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
SMILESC=CC(=O)N1CCN(CCCc2cn3c(n2)c(-c2c(Cl)c(OC)cc(OC)c2Cl)cc2cnc(NCCN4CCN(C)CC4)nc23)CC1
InChIInChI=1S/C34H43Cl2N9O3/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/h5,19-22H,1,6-18H2,2-4H3,(H,37,38,40)
InChIKeyNIVXDTWQLOVNRW-UHFFFAOYSA-N
MW696.68 g/mol
LogP4.19
Rot. Bonds12

About 1-[4-[3-[7-(2,6-dichloro-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-dichloro-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 (PubChem CID 148634786) has the molecular formula C34H43Cl2N9O3 and a molecular weight of 696.68 g/mol. Its IUPAC name is 1-[4-[3-[7-(2,6-dichloro-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.

Molecular Properties

Compound Name1-[4-[3-[7-(2,6-dichloro-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
PubChem CID148634786
Molecular FormulaC34H43Cl2N9O3
Molecular Weight696.68 g/mol
Exact Mass695.29
IUPAC Name1-[4-[3-[7-(2,6-dichloro-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
SMILESC=CC(=O)N1CCN(CCCc2cn3c(n2)c(-c2c(Cl)c(OC)cc(OC)c2Cl)cc2cnc(NCCN4CCN(C)CC4)nc23)CC1
InChIInChI=1S/C34H43Cl2N9O3/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/h5,19-22H,1,6-18H2,2-4H3,(H,37,38,40)
InChIKeyNIVXDTWQLOVNRW-UHFFFAOYSA-N
XLogP4.19
TPSA103.60 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.68
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1-[4-[3-[7-(2,6-dichloro-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[7-(2,6-dichloro-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?
The IUPAC name of 1-[4-[3-[7-(2,6-dichloro-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 (CID 148634786) is 1-[4-[3-[7-(2,6-dichloro-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.
What is the SMILES notation for 1-[4-[3-[7-(2,6-dichloro-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?
The canonical SMILES for 1-[4-[3-[7-(2,6-dichloro-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 is C=CC(=O)N1CCN(CCCc2cn3c(n2)c(-c2c(Cl)c(OC)cc(OC)c2Cl)cc2cnc(NCCN4CCN(C)CC4)nc23)CC1.
What is the InChIKey of 1-[4-[3-[7-(2,6-dichloro-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?
The InChIKey is NIVXDTWQLOVNRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43Cl2N9O3/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/h5,19-22H,1,6-18H2,2-4H3,(H,37,38,40).
What are the key properties of 1-[4-[3-[7-(2,6-dichloro-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-dichloro-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 has a molecular weight of 696.68 g/mol, XLogP of 4.19, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[7-(2,6-dichloro-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 is sourced from PubChem (CID 148634786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).