1-[4-[[7-(2-chloro-3,5-dimethoxyphenyl)-12-(methylamino)-2,3,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]methyl]piperazin-1-yl]prop-2-en-1-one

C25H27ClN8O3 — CID 150072575

IUPAC1-[4-[[7-(2-chloro-3,5-dimethoxyphenyl)-12-(methylamino)-2,3,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]methyl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(Cc2nc3c(-c4cc(OC)cc(OC)c4Cl)cc4cnc(NC)nc4n3n2)CC1
InChIInChI=1S/C25H27ClN8O3/c1-5-21(35)33-8-6-32(7-9-33)14-20-29-24-18(17-11-16(36-3)12-19(37-4)22(17)26)10-15-13-28-25(27-2)30-23(15)34(24)31-20/h5,10-13H,1,6-9,14H2,2-4H3,(H,27,28,30)
InChIKeyDPOYOIDRJBOYAM-UHFFFAOYSA-N
MW523.00 g/mol
LogP2.88
Rot. Bonds7

About 1-[4-[[7-(2-chloro-3,5-dimethoxyphenyl)-12-(methylamino)-2,3,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]methyl]piperazin-1-yl]prop-2-en-1-one

1-[4-[[7-(2-chloro-3,5-dimethoxyphenyl)-12-(methylamino)-2,3,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]methyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 150072575) has the molecular formula C25H27ClN8O3 and a molecular weight of 523.00 g/mol. Its IUPAC name is 1-[4-[[7-(2-chloro-3,5-dimethoxyphenyl)-12-(methylamino)-2,3,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]methyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[[7-(2-chloro-3,5-dimethoxyphenyl)-12-(methylamino)-2,3,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]methyl]piperazin-1-yl]prop-2-en-1-one
PubChem CID150072575
Molecular FormulaC25H27ClN8O3
Molecular Weight523.00 g/mol
Exact Mass522.19
IUPAC Name1-[4-[[7-(2-chloro-3,5-dimethoxyphenyl)-12-(methylamino)-2,3,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]methyl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(Cc2nc3c(-c4cc(OC)cc(OC)c4Cl)cc4cnc(NC)nc4n3n2)CC1
InChIInChI=1S/C25H27ClN8O3/c1-5-21(35)33-8-6-32(7-9-33)14-20-29-24-18(17-11-16(36-3)12-19(37-4)22(17)26)10-15-13-28-25(27-2)30-23(15)34(24)31-20/h5,10-13H,1,6-9,14H2,2-4H3,(H,27,28,30)
InChIKeyDPOYOIDRJBOYAM-UHFFFAOYSA-N
XLogP2.88
TPSA110.01 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.00
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[4-[[7-(2-chloro-3,5-dimethoxyphenyl)-12-(methylamino)-2,3,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]methyl]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-[[7-(2-chloro-3,5-dimethoxyphenyl)-12-(methylamino)-2,3,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]methyl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[[7-(2-chloro-3,5-dimethoxyphenyl)-12-(methylamino)-2,3,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]methyl]piperazin-1-yl]prop-2-en-1-one (CID 150072575) is 1-[4-[[7-(2-chloro-3,5-dimethoxyphenyl)-12-(methylamino)-2,3,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]methyl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[[7-(2-chloro-3,5-dimethoxyphenyl)-12-(methylamino)-2,3,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]methyl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[[7-(2-chloro-3,5-dimethoxyphenyl)-12-(methylamino)-2,3,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]methyl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(Cc2nc3c(-c4cc(OC)cc(OC)c4Cl)cc4cnc(NC)nc4n3n2)CC1.
What is the InChIKey of 1-[4-[[7-(2-chloro-3,5-dimethoxyphenyl)-12-(methylamino)-2,3,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]methyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is DPOYOIDRJBOYAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN8O3/c1-5-21(35)33-8-6-32(7-9-33)14-20-29-24-18(17-11-16(36-3)12-19(37-4)22(17)26)10-15-13-28-25(27-2)30-23(15)34(24)31-20/h5,10-13H,1,6-9,14H2,2-4H3,(H,27,28,30).
What are the key properties of 1-[4-[[7-(2-chloro-3,5-dimethoxyphenyl)-12-(methylamino)-2,3,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]methyl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[[7-(2-chloro-3,5-dimethoxyphenyl)-12-(methylamino)-2,3,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]methyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 523.00 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[7-(2-chloro-3,5-dimethoxyphenyl)-12-(methylamino)-2,3,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]methyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 150072575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).