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

C25H24ClN3O2 — CID 54261321

IUPACphenyl 4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxylate
SMILESO=C(Oc1ccccc1)N1CCN([C@@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIInChI=1S/C25H24ClN3O2/c26-20-10-11-22-19(17-20)9-8-18-5-4-12-27-23(18)24(22)28-13-15-29(16-14-28)25(30)31-21-6-2-1-3-7-21/h1-7,10-12,17,24H,8-9,13-16H2/t24-/m1/s1
InChIKeyRDSCWKZKFRFXOU-XMMPIXPASA-N
MW433.94 g/mol
LogP4.74
Rot. Bonds2

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

phenyl 4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxylate (PubChem CID 54261321) has the molecular formula C25H24ClN3O2 and a molecular weight of 433.94 g/mol. Its IUPAC name is phenyl 4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Namephenyl 4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxylate
PubChem CID54261321
Molecular FormulaC25H24ClN3O2
Molecular Weight433.94 g/mol
Exact Mass433.16
IUPAC Namephenyl 4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxylate
SMILESO=C(Oc1ccccc1)N1CCN([C@@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIInChI=1S/C25H24ClN3O2/c26-20-10-11-22-19(17-20)9-8-18-5-4-12-27-23(18)24(22)28-13-15-29(16-14-28)25(30)31-21-6-2-1-3-7-21/h1-7,10-12,17,24H,8-9,13-16H2/t24-/m1/s1
InChIKeyRDSCWKZKFRFXOU-XMMPIXPASA-N
XLogP4.74
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.94
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of phenyl 4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxylate?
The IUPAC name of phenyl 4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxylate (CID 54261321) is phenyl 4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for phenyl 4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxylate?
The canonical SMILES for phenyl 4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxylate is O=C(Oc1ccccc1)N1CCN([C@@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1.
What is the InChIKey of phenyl 4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxylate?
The InChIKey is RDSCWKZKFRFXOU-XMMPIXPASA-N. The full InChI is InChI=1S/C25H24ClN3O2/c26-20-10-11-22-19(17-20)9-8-18-5-4-12-27-23(18)24(22)28-13-15-29(16-14-28)25(30)31-21-6-2-1-3-7-21/h1-7,10-12,17,24H,8-9,13-16H2/t24-/m1/s1.
What are the key properties of phenyl 4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxylate?
phenyl 4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxylate has a molecular weight of 433.94 g/mol, XLogP of 4.74, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 54261321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).