1-[4-[3-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(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

C29H33Cl2N7O3 — CID 153094493

IUPAC1-[4-[3-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(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(NCC)nc23)CC1
InChIInChI=1S/C29H33Cl2N7O3/c1-5-23(39)37-12-10-36(11-13-37)9-7-8-19-17-38-27-18(16-33-29(35-27)32-6-2)14-20(28(38)34-19)24-25(30)21(40-3)15-22(41-4)26(24)31/h5,14-17H,1,6-13H2,2-4H3,(H,32,33,35)
InChIKeyVPVHSKPAISNXDR-UHFFFAOYSA-N
MW598.54 g/mol
LogP4.96
Rot. Bonds10

About 1-[4-[3-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(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-(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 153094493) has the molecular formula C29H33Cl2N7O3 and a molecular weight of 598.54 g/mol. Its IUPAC name is 1-[4-[3-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(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-(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 CID153094493
Molecular FormulaC29H33Cl2N7O3
Molecular Weight598.54 g/mol
Exact Mass597.20
IUPAC Name1-[4-[3-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(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(NCC)nc23)CC1
InChIInChI=1S/C29H33Cl2N7O3/c1-5-23(39)37-12-10-36(11-13-37)9-7-8-19-17-38-27-18(16-33-29(35-27)32-6-2)14-20(28(38)34-19)24-25(30)21(40-3)15-22(41-4)26(24)31/h5,14-17H,1,6-13H2,2-4H3,(H,32,33,35)
InChIKeyVPVHSKPAISNXDR-UHFFFAOYSA-N
XLogP4.96
TPSA97.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.54
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-(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-(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-(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 153094493) is 1-[4-[3-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(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-(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-(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(NCC)nc23)CC1.
What is the InChIKey of 1-[4-[3-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(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 VPVHSKPAISNXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33Cl2N7O3/c1-5-23(39)37-12-10-36(11-13-37)9-7-8-19-17-38-27-18(16-33-29(35-27)32-6-2)14-20(28(38)34-19)24-25(30)21(40-3)15-22(41-4)26(24)31/h5,14-17H,1,6-13H2,2-4H3,(H,32,33,35).
What are the key properties of 1-[4-[3-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(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-(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 598.54 g/mol, XLogP of 4.96, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(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 153094493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).