tert-butyl 4-[(2S)-10-[1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate

C30H37N5O3 — CID 59122674

IUPACtert-butyl 4-[(2S)-10-[1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
SMILESCc1ccc2c(c1)C(C(C)(O)c1cncn1C)=Cc1cccnc1[C@H]2N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C30H37N5O3/c1-20-9-10-22-23(16-20)24(30(5,37)25-18-31-19-33(25)6)17-21-8-7-11-32-26(21)27(22)34-12-14-35(15-13-34)28(36)38-29(2,3)4/h7-11,16-19,27,37H,12-15H2,1-6H3/t27-,30?/m0/s1
InChIKeyUNQTVDJNJJKSBI-CEBUJLNPSA-N
MW515.66 g/mol
LogP4.53
Rot. Bonds3

About tert-butyl 4-[(2S)-10-[1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate

tert-butyl 4-[(2S)-10-[1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate (PubChem CID 59122674) has the molecular formula C30H37N5O3 and a molecular weight of 515.66 g/mol. Its IUPAC name is tert-butyl 4-[(2S)-10-[1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2S)-10-[1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
PubChem CID59122674
Molecular FormulaC30H37N5O3
Molecular Weight515.66 g/mol
Exact Mass515.29
IUPAC Nametert-butyl 4-[(2S)-10-[1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
SMILESCc1ccc2c(c1)C(C(C)(O)c1cncn1C)=Cc1cccnc1[C@H]2N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C30H37N5O3/c1-20-9-10-22-23(16-20)24(30(5,37)25-18-31-19-33(25)6)17-21-8-7-11-32-26(21)27(22)34-12-14-35(15-13-34)28(36)38-29(2,3)4/h7-11,16-19,27,37H,12-15H2,1-6H3/t27-,30?/m0/s1
InChIKeyUNQTVDJNJJKSBI-CEBUJLNPSA-N
XLogP4.53
TPSA83.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.66
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2S)-10-[1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2S)-10-[1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate (CID 59122674) is tert-butyl 4-[(2S)-10-[1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2S)-10-[1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2S)-10-[1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate is Cc1ccc2c(c1)C(C(C)(O)c1cncn1C)=Cc1cccnc1[C@H]2N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(2S)-10-[1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate?
The InChIKey is UNQTVDJNJJKSBI-CEBUJLNPSA-N. The full InChI is InChI=1S/C30H37N5O3/c1-20-9-10-22-23(16-20)24(30(5,37)25-18-31-19-33(25)6)17-21-8-7-11-32-26(21)27(22)34-12-14-35(15-13-34)28(36)38-29(2,3)4/h7-11,16-19,27,37H,12-15H2,1-6H3/t27-,30?/m0/s1.
What are the key properties of tert-butyl 4-[(2S)-10-[1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[(2S)-10-[1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate has a molecular weight of 515.66 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2S)-10-[1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 59122674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).