2-[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]ethanol

C28H29ClN8O3 — CID 150585395

IUPAC2-[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]ethanol
SMILESCOc1cc(OC)c(Cl)c(-c2cc3cnc(Nc4ccc(N5CCN(CCO)CC5)cc4)nc3n3cnnc23)c1
InChIInChI=1S/C28H29ClN8O3/c1-39-21-14-22(25(29)24(15-21)40-2)23-13-18-16-30-28(33-26(18)37-17-31-34-27(23)37)32-19-3-5-20(6-4-19)36-9-7-35(8-10-36)11-12-38/h3-6,13-17,38H,7-12H2,1-2H3,(H,30,32,33)
InChIKeyIOSPTBCUVWTVEY-UHFFFAOYSA-N
MW561.05 g/mol
LogP3.87
Rot. Bonds8

About 2-[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]ethanol

2-[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]ethanol (PubChem CID 150585395) has the molecular formula C28H29ClN8O3 and a molecular weight of 561.05 g/mol. Its IUPAC name is 2-[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]ethanol.

Molecular Properties

Compound Name2-[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]ethanol
PubChem CID150585395
Molecular FormulaC28H29ClN8O3
Molecular Weight561.05 g/mol
Exact Mass560.21
IUPAC Name2-[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]ethanol
SMILESCOc1cc(OC)c(Cl)c(-c2cc3cnc(Nc4ccc(N5CCN(CCO)CC5)cc4)nc3n3cnnc23)c1
InChIInChI=1S/C28H29ClN8O3/c1-39-21-14-22(25(29)24(15-21)40-2)23-13-18-16-30-28(33-26(18)37-17-31-34-27(23)37)32-19-3-5-20(6-4-19)36-9-7-35(8-10-36)11-12-38/h3-6,13-17,38H,7-12H2,1-2H3,(H,30,32,33)
InChIKeyIOSPTBCUVWTVEY-UHFFFAOYSA-N
XLogP3.87
TPSA113.17 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.05
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[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]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[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]ethanol?
The IUPAC name of 2-[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]ethanol (CID 150585395) is 2-[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]ethanol.
What is the SMILES notation for 2-[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]ethanol?
The canonical SMILES for 2-[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]ethanol is COc1cc(OC)c(Cl)c(-c2cc3cnc(Nc4ccc(N5CCN(CCO)CC5)cc4)nc3n3cnnc23)c1.
What is the InChIKey of 2-[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]ethanol?
The InChIKey is IOSPTBCUVWTVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN8O3/c1-39-21-14-22(25(29)24(15-21)40-2)23-13-18-16-30-28(33-26(18)37-17-31-34-27(23)37)32-19-3-5-20(6-4-19)36-9-7-35(8-10-36)11-12-38/h3-6,13-17,38H,7-12H2,1-2H3,(H,30,32,33).
What are the key properties of 2-[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]ethanol?
2-[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]ethanol has a molecular weight of 561.05 g/mol, XLogP of 3.87, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[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]ethanol is sourced from PubChem (CID 150585395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).