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

C32H37Cl2N7O4 — CID 155259873

IUPAC1-[4-[3-[7-(2,6-dichloro-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
SMILESC=CC(=O)N1CCN(CCCc2cn3c(n2)c(-c2c(Cl)c(OC)cc(OC)c2Cl)cc2cnc(NCC4CCOC4)nc23)CC1
InChIInChI=1S/C32H37Cl2N7O4/c1-4-26(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/h4,14-15,17-18,20H,1,5-13,16,19H2,2-3H3,(H,35,36,38)
InChIKeyDTMBBUXRPGEWHN-UHFFFAOYSA-N
MW654.60 g/mol
LogP4.98
Rot. Bonds11

About 1-[4-[3-[7-(2,6-dichloro-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-(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 155259873) has the molecular formula C32H37Cl2N7O4 and a molecular weight of 654.60 g/mol. Its IUPAC name is 1-[4-[3-[7-(2,6-dichloro-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 Name1-[4-[3-[7-(2,6-dichloro-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 CID155259873
Molecular FormulaC32H37Cl2N7O4
Molecular Weight654.60 g/mol
Exact Mass653.23
IUPAC Name1-[4-[3-[7-(2,6-dichloro-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
SMILESC=CC(=O)N1CCN(CCCc2cn3c(n2)c(-c2c(Cl)c(OC)cc(OC)c2Cl)cc2cnc(NCC4CCOC4)nc23)CC1
InChIInChI=1S/C32H37Cl2N7O4/c1-4-26(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/h4,14-15,17-18,20H,1,5-13,16,19H2,2-3H3,(H,35,36,38)
InChIKeyDTMBBUXRPGEWHN-UHFFFAOYSA-N
XLogP4.98
TPSA106.35 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.60
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-(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 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-(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-(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 155259873) is 1-[4-[3-[7-(2,6-dichloro-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-(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-(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(NCC4CCOC4)nc23)CC1.
What is the InChIKey of 1-[4-[3-[7-(2,6-dichloro-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 DTMBBUXRPGEWHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37Cl2N7O4/c1-4-26(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/h4,14-15,17-18,20H,1,5-13,16,19H2,2-3H3,(H,35,36,38).
What are the key properties of 1-[4-[3-[7-(2,6-dichloro-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-(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 654.60 g/mol, XLogP of 4.98, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[7-(2,6-dichloro-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 155259873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).