ethyl 4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),6,12,14-pentaen-2-yl]piperazine-1-carboxylate

C21H26ClN3O2 — CID 22883482

IUPACethyl 4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),6,12,14-pentaen-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN([C@H]2C3=C(C=CCN3)CCc3cc(Cl)ccc32)CC1
InChIInChI=1S/C21H26ClN3O2/c1-2-27-21(26)25-12-10-24(11-13-25)20-18-8-7-17(22)14-16(18)6-5-15-4-3-9-23-19(15)20/h3-4,7-8,14,20,23H,2,5-6,9-13H2,1H3/t20-/m1/s1
InChIKeyUSJLSNCDNWJLQL-HXUWFJFHSA-N
MW387.91 g/mol
LogP3.51
Rot. Bonds2

About ethyl 4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),6,12,14-pentaen-2-yl]piperazine-1-carboxylate

ethyl 4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),6,12,14-pentaen-2-yl]piperazine-1-carboxylate (PubChem CID 22883482) has the molecular formula C21H26ClN3O2 and a molecular weight of 387.91 g/mol. Its IUPAC name is ethyl 4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),6,12,14-pentaen-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),6,12,14-pentaen-2-yl]piperazine-1-carboxylate
PubChem CID22883482
Molecular FormulaC21H26ClN3O2
Molecular Weight387.91 g/mol
Exact Mass387.17
IUPAC Nameethyl 4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),6,12,14-pentaen-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN([C@H]2C3=C(C=CCN3)CCc3cc(Cl)ccc32)CC1
InChIInChI=1S/C21H26ClN3O2/c1-2-27-21(26)25-12-10-24(11-13-25)20-18-8-7-17(22)14-16(18)6-5-15-4-3-9-23-19(15)20/h3-4,7-8,14,20,23H,2,5-6,9-13H2,1H3/t20-/m1/s1
InChIKeyUSJLSNCDNWJLQL-HXUWFJFHSA-N
XLogP3.51
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.91
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),6,12,14-pentaen-2-yl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),6,12,14-pentaen-2-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),6,12,14-pentaen-2-yl]piperazine-1-carboxylate (CID 22883482) is ethyl 4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),6,12,14-pentaen-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),6,12,14-pentaen-2-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),6,12,14-pentaen-2-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN([C@H]2C3=C(C=CCN3)CCc3cc(Cl)ccc32)CC1.
What is the InChIKey of ethyl 4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),6,12,14-pentaen-2-yl]piperazine-1-carboxylate?
The InChIKey is USJLSNCDNWJLQL-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H26ClN3O2/c1-2-27-21(26)25-12-10-24(11-13-25)20-18-8-7-17(22)14-16(18)6-5-15-4-3-9-23-19(15)20/h3-4,7-8,14,20,23H,2,5-6,9-13H2,1H3/t20-/m1/s1.
What are the key properties of ethyl 4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),6,12,14-pentaen-2-yl]piperazine-1-carboxylate?
ethyl 4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),6,12,14-pentaen-2-yl]piperazine-1-carboxylate has a molecular weight of 387.91 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),6,12,14-pentaen-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 22883482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).