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

C30H36ClN5O3 — CID 59122626

IUPACtert-butyl 4-[(2S)-13-chloro-10-[1-hydroxy-1-(3-methylimidazol-4-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
SMILESCCC(O)(C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc21)c1cncn1C
InChIInChI=1S/C30H36ClN5O3/c1-6-30(38,25-18-32-19-34(25)5)24-16-20-8-7-11-33-26(20)27(22-10-9-21(31)17-23(22)24)35-12-14-36(15-13-35)28(37)39-29(2,3)4/h7-11,16-19,27,38H,6,12-15H2,1-5H3/t27-,30?/m0/s1
InChIKeySWVWFVRGBYSYCX-CEBUJLNPSA-N
MW550.10 g/mol
LogP5.26
Rot. Bonds4

About tert-butyl 4-[(2S)-13-chloro-10-[1-hydroxy-1-(3-methylimidazol-4-yl)propyl]-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)-13-chloro-10-[1-hydroxy-1-(3-methylimidazol-4-yl)propyl]-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 59122626) has the molecular formula C30H36ClN5O3 and a molecular weight of 550.10 g/mol. Its IUPAC name is tert-butyl 4-[(2S)-13-chloro-10-[1-hydroxy-1-(3-methylimidazol-4-yl)propyl]-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)-13-chloro-10-[1-hydroxy-1-(3-methylimidazol-4-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
PubChem CID59122626
Molecular FormulaC30H36ClN5O3
Molecular Weight550.10 g/mol
Exact Mass549.25
IUPAC Nametert-butyl 4-[(2S)-13-chloro-10-[1-hydroxy-1-(3-methylimidazol-4-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
SMILESCCC(O)(C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc21)c1cncn1C
InChIInChI=1S/C30H36ClN5O3/c1-6-30(38,25-18-32-19-34(25)5)24-16-20-8-7-11-33-26(20)27(22-10-9-21(31)17-23(22)24)35-12-14-36(15-13-35)28(37)39-29(2,3)4/h7-11,16-19,27,38H,6,12-15H2,1-5H3/t27-,30?/m0/s1
InChIKeySWVWFVRGBYSYCX-CEBUJLNPSA-N
XLogP5.26
TPSA83.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.10
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2S)-13-chloro-10-[1-hydroxy-1-(3-methylimidazol-4-yl)propyl]-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)-13-chloro-10-[1-hydroxy-1-(3-methylimidazol-4-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate (CID 59122626) is tert-butyl 4-[(2S)-13-chloro-10-[1-hydroxy-1-(3-methylimidazol-4-yl)propyl]-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)-13-chloro-10-[1-hydroxy-1-(3-methylimidazol-4-yl)propyl]-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)-13-chloro-10-[1-hydroxy-1-(3-methylimidazol-4-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate is CCC(O)(C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc21)c1cncn1C.
What is the InChIKey of tert-butyl 4-[(2S)-13-chloro-10-[1-hydroxy-1-(3-methylimidazol-4-yl)propyl]-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 SWVWFVRGBYSYCX-CEBUJLNPSA-N. The full InChI is InChI=1S/C30H36ClN5O3/c1-6-30(38,25-18-32-19-34(25)5)24-16-20-8-7-11-33-26(20)27(22-10-9-21(31)17-23(22)24)35-12-14-36(15-13-35)28(37)39-29(2,3)4/h7-11,16-19,27,38H,6,12-15H2,1-5H3/t27-,30?/m0/s1.
What are the key properties of tert-butyl 4-[(2S)-13-chloro-10-[1-hydroxy-1-(3-methylimidazol-4-yl)propyl]-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)-13-chloro-10-[1-hydroxy-1-(3-methylimidazol-4-yl)propyl]-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 550.10 g/mol, XLogP of 5.26, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2S)-13-chloro-10-[1-hydroxy-1-(3-methylimidazol-4-yl)propyl]-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 59122626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).