1-[4-[3-[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]propyl]-2,2-dimethylpiperazin-1-yl]prop-2-en-1-one

C30H35Cl2N7O3 — CID 155259817

IUPAC1-[4-[3-[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]propyl]-2,2-dimethylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(CCCc2cn3c(n2)c(-c2c(Cl)c(OC)cc(OC)c2Cl)cc2cnc(NC)nc23)CC1(C)C
InChIInChI=1S/C30H35Cl2N7O3/c1-7-23(40)39-12-11-37(17-30(39,2)3)10-8-9-19-16-38-27-18(15-34-29(33-4)36-27)13-20(28(38)35-19)24-25(31)21(41-5)14-22(42-6)26(24)32/h7,13-16H,1,8-12,17H2,2-6H3,(H,33,34,36)
InChIKeyXVDHCTBTPGSONC-UHFFFAOYSA-N
MW612.56 g/mol
LogP5.35
Rot. Bonds9

About 1-[4-[3-[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]propyl]-2,2-dimethylpiperazin-1-yl]prop-2-en-1-one

1-[4-[3-[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]propyl]-2,2-dimethylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 155259817) has the molecular formula C30H35Cl2N7O3 and a molecular weight of 612.56 g/mol. Its IUPAC name is 1-[4-[3-[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]propyl]-2,2-dimethylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[3-[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]propyl]-2,2-dimethylpiperazin-1-yl]prop-2-en-1-one
PubChem CID155259817
Molecular FormulaC30H35Cl2N7O3
Molecular Weight612.56 g/mol
Exact Mass611.22
IUPAC Name1-[4-[3-[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]propyl]-2,2-dimethylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(CCCc2cn3c(n2)c(-c2c(Cl)c(OC)cc(OC)c2Cl)cc2cnc(NC)nc23)CC1(C)C
InChIInChI=1S/C30H35Cl2N7O3/c1-7-23(40)39-12-11-37(17-30(39,2)3)10-8-9-19-16-38-27-18(15-34-29(33-4)36-27)13-20(28(38)35-19)24-25(31)21(41-5)14-22(42-6)26(24)32/h7,13-16H,1,8-12,17H2,2-6H3,(H,33,34,36)
InChIKeyXVDHCTBTPGSONC-UHFFFAOYSA-N
XLogP5.35
TPSA97.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.56
LogP ≤ 55.35
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-(methylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]propyl]-2,2-dimethylpiperazin-1-yl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[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]propyl]-2,2-dimethylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[3-[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]propyl]-2,2-dimethylpiperazin-1-yl]prop-2-en-1-one (CID 155259817) is 1-[4-[3-[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]propyl]-2,2-dimethylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[3-[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]propyl]-2,2-dimethylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[3-[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]propyl]-2,2-dimethylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(CCCc2cn3c(n2)c(-c2c(Cl)c(OC)cc(OC)c2Cl)cc2cnc(NC)nc23)CC1(C)C.
What is the InChIKey of 1-[4-[3-[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]propyl]-2,2-dimethylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is XVDHCTBTPGSONC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35Cl2N7O3/c1-7-23(40)39-12-11-37(17-30(39,2)3)10-8-9-19-16-38-27-18(15-34-29(33-4)36-27)13-20(28(38)35-19)24-25(31)21(41-5)14-22(42-6)26(24)32/h7,13-16H,1,8-12,17H2,2-6H3,(H,33,34,36).
What are the key properties of 1-[4-[3-[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]propyl]-2,2-dimethylpiperazin-1-yl]prop-2-en-1-one?
1-[4-[3-[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]propyl]-2,2-dimethylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 612.56 g/mol, XLogP of 5.35, 9 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-(methylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]propyl]-2,2-dimethylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 155259817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).