tert-butyl 4-[(2R)-9-[(1R)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-6-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]piperazine-1-carboxylate

C31H38N4O3 — CID 59122643

IUPACtert-butyl 4-[(2R)-9-[(1R)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-6-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]piperazine-1-carboxylate
SMILESCc1ccc2c(c1)C([C@@](C)(O)c1cncn1C)=Cc1ccccc1[C@H]2N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C31H38N4O3/c1-21-11-12-24-25(17-21)26(31(5,37)27-19-32-20-33(27)6)18-22-9-7-8-10-23(22)28(24)34-13-15-35(16-14-34)29(36)38-30(2,3)4/h7-12,17-20,28,37H,13-16H2,1-6H3/t28-,31-/m1/s1
InChIKeyMYGYGZZRJMYTKG-GRKNLSHJSA-N
MW514.67 g/mol
LogP5.13
Rot. Bonds3

About tert-butyl 4-[(2R)-9-[(1R)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-6-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]piperazine-1-carboxylate

tert-butyl 4-[(2R)-9-[(1R)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-6-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]piperazine-1-carboxylate (PubChem CID 59122643) has the molecular formula C31H38N4O3 and a molecular weight of 514.67 g/mol. Its IUPAC name is tert-butyl 4-[(2R)-9-[(1R)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-6-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2R)-9-[(1R)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-6-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]piperazine-1-carboxylate
PubChem CID59122643
Molecular FormulaC31H38N4O3
Molecular Weight514.67 g/mol
Exact Mass514.29
IUPAC Nametert-butyl 4-[(2R)-9-[(1R)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-6-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]piperazine-1-carboxylate
SMILESCc1ccc2c(c1)C([C@@](C)(O)c1cncn1C)=Cc1ccccc1[C@H]2N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C31H38N4O3/c1-21-11-12-24-25(17-21)26(31(5,37)27-19-32-20-33(27)6)18-22-9-7-8-10-23(22)28(24)34-13-15-35(16-14-34)29(36)38-30(2,3)4/h7-12,17-20,28,37H,13-16H2,1-6H3/t28-,31-/m1/s1
InChIKeyMYGYGZZRJMYTKG-GRKNLSHJSA-N
XLogP5.13
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.67
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[(2R)-9-[(1R)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-6-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2R)-9-[(1R)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-6-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2R)-9-[(1R)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-6-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]piperazine-1-carboxylate (CID 59122643) is tert-butyl 4-[(2R)-9-[(1R)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-6-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2R)-9-[(1R)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-6-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2R)-9-[(1R)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-6-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]piperazine-1-carboxylate is Cc1ccc2c(c1)C([C@@](C)(O)c1cncn1C)=Cc1ccccc1[C@H]2N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(2R)-9-[(1R)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-6-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]piperazine-1-carboxylate?
The InChIKey is MYGYGZZRJMYTKG-GRKNLSHJSA-N. The full InChI is InChI=1S/C31H38N4O3/c1-21-11-12-24-25(17-21)26(31(5,37)27-19-32-20-33(27)6)18-22-9-7-8-10-23(22)28(24)34-13-15-35(16-14-34)29(36)38-30(2,3)4/h7-12,17-20,28,37H,13-16H2,1-6H3/t28-,31-/m1/s1.
What are the key properties of tert-butyl 4-[(2R)-9-[(1R)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-6-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]piperazine-1-carboxylate?
tert-butyl 4-[(2R)-9-[(1R)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-6-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]piperazine-1-carboxylate has a molecular weight of 514.67 g/mol, XLogP of 5.13, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2R)-9-[(1R)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-6-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]piperazine-1-carboxylate is sourced from PubChem (CID 59122643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).