tert-butyl 9-[[14-(6-methylidene-2-oxopiperidin-3-yl)-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-5-yl]methyl]-3-azaspiro[5.5]undecane-3-carboxylate

C35H49N5O5 — CID 170727170

IUPACtert-butyl 9-[[14-(6-methylidene-2-oxopiperidin-3-yl)-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-5-yl]methyl]-3-azaspiro[5.5]undecane-3-carboxylate
SMILESC=C1CCC(N2Cc3cc4c(cc3C2=O)OCC2CN(CC3CCC5(CC3)CCN(C(=O)OC(C)(C)C)CC5)CCN42)C(=O)N1
InChIInChI=1S/C35H49N5O5/c1-23-5-6-28(31(41)36-23)40-20-25-17-29-30(18-27(25)32(40)42)44-22-26-21-37(15-16-39(26)29)19-24-7-9-35(10-8-24)11-13-38(14-12-35)33(43)45-34(2,3)4/h17-18,24,26,28H,1,5-16,19-22H2,2-4H3,(H,36,41)
InChIKeyNDWHWICLEUFTTI-UHFFFAOYSA-N
MW619.81 g/mol
LogP4.53
Rot. Bonds3

About tert-butyl 9-[[14-(6-methylidene-2-oxopiperidin-3-yl)-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-5-yl]methyl]-3-azaspiro[5.5]undecane-3-carboxylate

tert-butyl 9-[[14-(6-methylidene-2-oxopiperidin-3-yl)-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-5-yl]methyl]-3-azaspiro[5.5]undecane-3-carboxylate (PubChem CID 170727170) has the molecular formula C35H49N5O5 and a molecular weight of 619.81 g/mol. Its IUPAC name is tert-butyl 9-[[14-(6-methylidene-2-oxopiperidin-3-yl)-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-5-yl]methyl]-3-azaspiro[5.5]undecane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-[[14-(6-methylidene-2-oxopiperidin-3-yl)-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-5-yl]methyl]-3-azaspiro[5.5]undecane-3-carboxylate
PubChem CID170727170
Molecular FormulaC35H49N5O5
Molecular Weight619.81 g/mol
Exact Mass619.37
IUPAC Nametert-butyl 9-[[14-(6-methylidene-2-oxopiperidin-3-yl)-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-5-yl]methyl]-3-azaspiro[5.5]undecane-3-carboxylate
SMILESC=C1CCC(N2Cc3cc4c(cc3C2=O)OCC2CN(CC3CCC5(CC3)CCN(C(=O)OC(C)(C)C)CC5)CCN42)C(=O)N1
InChIInChI=1S/C35H49N5O5/c1-23-5-6-28(31(41)36-23)40-20-25-17-29-30(18-27(25)32(40)42)44-22-26-21-37(15-16-39(26)29)19-24-7-9-35(10-8-24)11-13-38(14-12-35)33(43)45-34(2,3)4/h17-18,24,26,28H,1,5-16,19-22H2,2-4H3,(H,36,41)
InChIKeyNDWHWICLEUFTTI-UHFFFAOYSA-N
XLogP4.53
TPSA94.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.81
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 9-[[14-(6-methylidene-2-oxopiperidin-3-yl)-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-5-yl]methyl]-3-azaspiro[5.5]undecane-3-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]cyclohexyl]methyl]piperazine-1-carboxylate
CID 165137062
3-(5-methyl-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl)piperidine-2,6-dione
CID 170728983
3-[(7S)-5-[[7-[2-fluoro-4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione
CID 170729956
(3S)-3-[(7S)-5-[[7-[2-fluoro-4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione
CID 170729416
3-[(7S)-5-[[1-[5-[(3R,4S)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]pyrimidin-2-yl]piperidin-4-yl]methyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione
CID 170728360
tert-butyl 3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-1,4-diazepan-1-yl]methyl]azetidine-1-carboxylate
CID 171508845
tert-butyl 4-[4-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluorobenzoate
CID 155640156
[5-[4-[[14-(2,6-dioxopiperidin-3-yl)-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-5-yl]methyl]piperidin-1-yl]-3-fluoro-2-methylphenyl] hypofluorite;2-methylsulfanyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 170727529
5-tert-butyl-6-fluoro-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one
CID 157204603
tert-butyl 4-[[4-[4-chloro-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 155229360
(3S)-3-[(7S)-5-[[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-5-oxa-2-azaspiro[3.4]octan-7-yl]methyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione
CID 170727232
3-[(7S)-5-[[2-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-2-azaspiro[3.3]heptan-6-yl]methyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione
CID 170727500

Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-[[14-(6-methylidene-2-oxopiperidin-3-yl)-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-5-yl]methyl]-3-azaspiro[5.5]undecane-3-carboxylate?
The IUPAC name of tert-butyl 9-[[14-(6-methylidene-2-oxopiperidin-3-yl)-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-5-yl]methyl]-3-azaspiro[5.5]undecane-3-carboxylate (CID 170727170) is tert-butyl 9-[[14-(6-methylidene-2-oxopiperidin-3-yl)-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-5-yl]methyl]-3-azaspiro[5.5]undecane-3-carboxylate.
What is the SMILES notation for tert-butyl 9-[[14-(6-methylidene-2-oxopiperidin-3-yl)-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-5-yl]methyl]-3-azaspiro[5.5]undecane-3-carboxylate?
The canonical SMILES for tert-butyl 9-[[14-(6-methylidene-2-oxopiperidin-3-yl)-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-5-yl]methyl]-3-azaspiro[5.5]undecane-3-carboxylate is C=C1CCC(N2Cc3cc4c(cc3C2=O)OCC2CN(CC3CCC5(CC3)CCN(C(=O)OC(C)(C)C)CC5)CCN42)C(=O)N1.
What is the InChIKey of tert-butyl 9-[[14-(6-methylidene-2-oxopiperidin-3-yl)-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-5-yl]methyl]-3-azaspiro[5.5]undecane-3-carboxylate?
The InChIKey is NDWHWICLEUFTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49N5O5/c1-23-5-6-28(31(41)36-23)40-20-25-17-29-30(18-27(25)32(40)42)44-22-26-21-37(15-16-39(26)29)19-24-7-9-35(10-8-24)11-13-38(14-12-35)33(43)45-34(2,3)4/h17-18,24,26,28H,1,5-16,19-22H2,2-4H3,(H,36,41).
What are the key properties of tert-butyl 9-[[14-(6-methylidene-2-oxopiperidin-3-yl)-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-5-yl]methyl]-3-azaspiro[5.5]undecane-3-carboxylate?
tert-butyl 9-[[14-(6-methylidene-2-oxopiperidin-3-yl)-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-5-yl]methyl]-3-azaspiro[5.5]undecane-3-carboxylate has a molecular weight of 619.81 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 9-[[14-(6-methylidene-2-oxopiperidin-3-yl)-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-5-yl]methyl]-3-azaspiro[5.5]undecane-3-carboxylate is sourced from PubChem (CID 170727170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).