1-[4-[4-[[7-(2-chloro-3,5-dimethoxyphenyl)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]phenyl]piperazin-1-yl]ethanone

C28H27ClN8O3 — CID 142413817

IUPAC1-[4-[4-[[7-(2-chloro-3,5-dimethoxyphenyl)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]phenyl]piperazin-1-yl]ethanone
SMILESCOc1cc(OC)c(Cl)c(-c2cc3cnc(Nc4ccc(N5CCN(C(C)=O)CC5)cc4)nc3n3cnnc23)c1
InChIInChI=1S/C28H27ClN8O3/c1-17(38)35-8-10-36(11-9-35)20-6-4-19(5-7-20)32-28-30-15-18-12-23(27-34-31-16-37(27)26(18)33-28)22-13-21(39-2)14-24(40-3)25(22)29/h4-7,12-16H,8-11H2,1-3H3,(H,30,32,33)
InChIKeyQGVDUZPALGLYPE-UHFFFAOYSA-N
MW559.03 g/mol
LogP4.42
Rot. Bonds6

About 1-[4-[4-[[7-(2-chloro-3,5-dimethoxyphenyl)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]phenyl]piperazin-1-yl]ethanone

1-[4-[4-[[7-(2-chloro-3,5-dimethoxyphenyl)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]phenyl]piperazin-1-yl]ethanone (PubChem CID 142413817) has the molecular formula C28H27ClN8O3 and a molecular weight of 559.03 g/mol. Its IUPAC name is 1-[4-[4-[[7-(2-chloro-3,5-dimethoxyphenyl)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[[7-(2-chloro-3,5-dimethoxyphenyl)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]phenyl]piperazin-1-yl]ethanone
PubChem CID142413817
Molecular FormulaC28H27ClN8O3
Molecular Weight559.03 g/mol
Exact Mass558.19
IUPAC Name1-[4-[4-[[7-(2-chloro-3,5-dimethoxyphenyl)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]phenyl]piperazin-1-yl]ethanone
SMILESCOc1cc(OC)c(Cl)c(-c2cc3cnc(Nc4ccc(N5CCN(C(C)=O)CC5)cc4)nc3n3cnnc23)c1
InChIInChI=1S/C28H27ClN8O3/c1-17(38)35-8-10-36(11-9-35)20-6-4-19(5-7-20)32-28-30-15-18-12-23(27-34-31-16-37(27)26(18)33-28)22-13-21(39-2)14-24(40-3)25(22)29/h4-7,12-16H,8-11H2,1-3H3,(H,30,32,33)
InChIKeyQGVDUZPALGLYPE-UHFFFAOYSA-N
XLogP4.42
TPSA110.01 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.03
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 1-[4-[4-[[7-(2-chloro-3,5-dimethoxyphenyl)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]phenyl]piperazin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[7-(2-chloro-3,5-dimethoxyphenyl)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[[7-(2-chloro-3,5-dimethoxyphenyl)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]phenyl]piperazin-1-yl]ethanone (CID 142413817) is 1-[4-[4-[[7-(2-chloro-3,5-dimethoxyphenyl)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[[7-(2-chloro-3,5-dimethoxyphenyl)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[[7-(2-chloro-3,5-dimethoxyphenyl)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]phenyl]piperazin-1-yl]ethanone is COc1cc(OC)c(Cl)c(-c2cc3cnc(Nc4ccc(N5CCN(C(C)=O)CC5)cc4)nc3n3cnnc23)c1.
What is the InChIKey of 1-[4-[4-[[7-(2-chloro-3,5-dimethoxyphenyl)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]phenyl]piperazin-1-yl]ethanone?
The InChIKey is QGVDUZPALGLYPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN8O3/c1-17(38)35-8-10-36(11-9-35)20-6-4-19(5-7-20)32-28-30-15-18-12-23(27-34-31-16-37(27)26(18)33-28)22-13-21(39-2)14-24(40-3)25(22)29/h4-7,12-16H,8-11H2,1-3H3,(H,30,32,33).
What are the key properties of 1-[4-[4-[[7-(2-chloro-3,5-dimethoxyphenyl)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]phenyl]piperazin-1-yl]ethanone?
1-[4-[4-[[7-(2-chloro-3,5-dimethoxyphenyl)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]phenyl]piperazin-1-yl]ethanone has a molecular weight of 559.03 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[7-(2-chloro-3,5-dimethoxyphenyl)-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]amino]phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 142413817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).