tert-butyl 4-[4-[(2R,8R)-2-(1,3-benzodioxol-5-yl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]phenyl]piperazine-1-carboxylate

C36H37N5O6 — CID 53239486

IUPACtert-butyl 4-[4-[(2R,8R)-2-(1,3-benzodioxol-5-yl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(N3CC(=O)N4[C@H](c5ccc6c(c5)OCO6)c5[nH]c6ccccc6c5C[C@@H]4C3=O)cc2)CC1
InChIInChI=1S/C36H37N5O6/c1-36(2,3)47-35(44)39-16-14-38(15-17-39)23-9-11-24(12-10-23)40-20-31(42)41-28(34(40)43)19-26-25-6-4-5-7-27(25)37-32(26)33(41)22-8-13-29-30(18-22)46-21-45-29/h4-13,18,28,33,37H,14-17,19-21H2,1-3H3/t28-,33-/m1/s1
InChIKeyRCTXMFIXCZDBNE-LHXZUMEBSA-N
MW635.72 g/mol
LogP4.84
Rot. Bonds3

About tert-butyl 4-[4-[(2R,8R)-2-(1,3-benzodioxol-5-yl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[(2R,8R)-2-(1,3-benzodioxol-5-yl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]phenyl]piperazine-1-carboxylate (PubChem CID 53239486) has the molecular formula C36H37N5O6 and a molecular weight of 635.72 g/mol. Its IUPAC name is tert-butyl 4-[4-[(2R,8R)-2-(1,3-benzodioxol-5-yl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(2R,8R)-2-(1,3-benzodioxol-5-yl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]phenyl]piperazine-1-carboxylate
PubChem CID53239486
Molecular FormulaC36H37N5O6
Molecular Weight635.72 g/mol
Exact Mass635.27
IUPAC Nametert-butyl 4-[4-[(2R,8R)-2-(1,3-benzodioxol-5-yl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(N3CC(=O)N4[C@H](c5ccc6c(c5)OCO6)c5[nH]c6ccccc6c5C[C@@H]4C3=O)cc2)CC1
InChIInChI=1S/C36H37N5O6/c1-36(2,3)47-35(44)39-16-14-38(15-17-39)23-9-11-24(12-10-23)40-20-31(42)41-28(34(40)43)19-26-25-6-4-5-7-27(25)37-32(26)33(41)22-8-13-29-30(18-22)46-21-45-29/h4-13,18,28,33,37H,14-17,19-21H2,1-3H3/t28-,33-/m1/s1
InChIKeyRCTXMFIXCZDBNE-LHXZUMEBSA-N
XLogP4.84
TPSA107.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.72
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze tert-butyl 4-[4-[(2R,8R)-2-(1,3-benzodioxol-5-yl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]phenyl]piperazine-1-carboxylate with MolForge

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Related Compounds

(E)-3-[4-[2-(1,3-benzodioxol-5-yl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]phenyl]-N-hydroxyprop-2-enamide
CID 171347069
(2S,8R)-2-(1,3-benzodioxol-5-yl)-6-propan-2-yl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 22941405
(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione;4-hydroxybenzoic acid
CID 46873021
(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione;bis((E)-but-2-enedioic acid)
CID 53475708
(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(2R)-2-hydroxypropyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 10113712
(2R,8S)-2-(1,3-benzodioxol-5-yl)-6-butyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 71314452
magnesium;(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 56598300
(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[2-(2-hydroxyethoxy)ethyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 10115686
(2S,8R)-2-(1,3-benzodioxol-5-yl)-6-(oxolan-2-ylmethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 20806844
(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-(oxolan-2-ylmethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 10298182
(6R,11aS)-6-(1,3-benzodioxol-5-yl)-5,6,9,10,11a,12-hexahydroindolo[2,3-g]quinolizine-8,11-dione
CID 10156248
(2R,5R,8R)-2-(1,3-benzodioxol-5-yl)-5,6-dimethyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 22941401

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(2R,8R)-2-(1,3-benzodioxol-5-yl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[(2R,8R)-2-(1,3-benzodioxol-5-yl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]phenyl]piperazine-1-carboxylate (CID 53239486) is tert-butyl 4-[4-[(2R,8R)-2-(1,3-benzodioxol-5-yl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[(2R,8R)-2-(1,3-benzodioxol-5-yl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[(2R,8R)-2-(1,3-benzodioxol-5-yl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(N3CC(=O)N4[C@H](c5ccc6c(c5)OCO6)c5[nH]c6ccccc6c5C[C@@H]4C3=O)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-[(2R,8R)-2-(1,3-benzodioxol-5-yl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]phenyl]piperazine-1-carboxylate?
The InChIKey is RCTXMFIXCZDBNE-LHXZUMEBSA-N. The full InChI is InChI=1S/C36H37N5O6/c1-36(2,3)47-35(44)39-16-14-38(15-17-39)23-9-11-24(12-10-23)40-20-31(42)41-28(34(40)43)19-26-25-6-4-5-7-27(25)37-32(26)33(41)22-8-13-29-30(18-22)46-21-45-29/h4-13,18,28,33,37H,14-17,19-21H2,1-3H3/t28-,33-/m1/s1.
What are the key properties of tert-butyl 4-[4-[(2R,8R)-2-(1,3-benzodioxol-5-yl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[(2R,8R)-2-(1,3-benzodioxol-5-yl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]phenyl]piperazine-1-carboxylate has a molecular weight of 635.72 g/mol, XLogP of 4.84, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[(2R,8R)-2-(1,3-benzodioxol-5-yl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 53239486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).