N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,3,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide

C31H31Cl2N9O3 — CID 146412545

About N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,3,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide

N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,3,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide (PubChem CID 146412545) has the molecular formula C31H31Cl2N9O3 and a molecular weight of 648.56 g/mol. Its IUPAC name is N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,3,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,3,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
• PubChem CID: 146412545
• Molecular Formula: C31H31Cl2N9O3
• Molecular Weight: 648.56 g/mol
• Exact Mass: 647.19
• IUPAC Name: N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,3,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(N2CCN(CC)CC2)ccc1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c3ncnn3c2n1
• InChI: InChI=1S/C31H31Cl2N9O3/c1-5-25(43)37-22-14-19(41-11-9-40(6-2)10-12-41)7-8-21(22)38-31-34-16-18-13-20(30-35-17-36-42(30)29(18)39-31)26-27(32)23(44-3)15-24(45-4)28(26)33/h5,7-8,13-17H,1,6,9-12H2,2-4H3,(H,37,43)(H,34,38,39)
• InChIKey: ZYWBIHCMPAGLHU-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 122.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	648.56
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,3,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide?

The IUPAC name of N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,3,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide (CID 146412545) is N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,3,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,3,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide?

The canonical SMILES for N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,3,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide is C=CC(=O)Nc1cc(N2CCN(CC)CC2)ccc1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c3ncnn3c2n1.

What is the InChIKey of N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,3,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide?

The InChIKey is ZYWBIHCMPAGLHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31Cl2N9O3/c1-5-25(43)37-22-14-19(41-11-9-40(6-2)10-12-41)7-8-21(22)38-31-34-16-18-13-20(30-35-17-36-42(30)29(18)39-31)26-27(32)23(44-3)15-24(45-4)28(26)33/h5,7-8,13-17H,1,6,9-12H2,2-4H3,(H,37,43)(H,34,38,39).

What are the key properties of N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,3,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide?

N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,3,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide has a molecular weight of 648.56 g/mol, XLogP of 5.67, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-2,3,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 146412545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).