tert-butyl 4-[(4-methyl-3,6-dioxo-4,7,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-11-yl)methyl]benzoate

C27H29N3O4 — CID 137397760

IUPACtert-butyl 4-[(4-methyl-3,6-dioxo-4,7,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-11-yl)methyl]benzoate
SMILESCN1CC(=O)N2CCc3c(c4ccccc4n3Cc3ccc(C(=O)OC(C)(C)C)cc3)C2C1=O
InChIInChI=1S/C27H29N3O4/c1-27(2,3)34-26(33)18-11-9-17(10-12-18)15-30-20-8-6-5-7-19(20)23-21(30)13-14-29-22(31)16-28(4)25(32)24(23)29/h5-12,24H,13-16H2,1-4H3
InChIKeyYOUFOOQMQXWLMZ-UHFFFAOYSA-N
MW459.55 g/mol
LogP3.54
Rot. Bonds3

About tert-butyl 4-[(4-methyl-3,6-dioxo-4,7,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-11-yl)methyl]benzoate

tert-butyl 4-[(4-methyl-3,6-dioxo-4,7,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-11-yl)methyl]benzoate (PubChem CID 137397760) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is tert-butyl 4-[(4-methyl-3,6-dioxo-4,7,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-11-yl)methyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[(4-methyl-3,6-dioxo-4,7,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-11-yl)methyl]benzoate
PubChem CID137397760
Molecular FormulaC27H29N3O4
Molecular Weight459.55 g/mol
Exact Mass459.22
IUPAC Nametert-butyl 4-[(4-methyl-3,6-dioxo-4,7,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-11-yl)methyl]benzoate
SMILESCN1CC(=O)N2CCc3c(c4ccccc4n3Cc3ccc(C(=O)OC(C)(C)C)cc3)C2C1=O
InChIInChI=1S/C27H29N3O4/c1-27(2,3)34-26(33)18-11-9-17(10-12-18)15-30-20-8-6-5-7-19(20)23-21(30)13-14-29-22(31)16-28(4)25(32)24(23)29/h5-12,24H,13-16H2,1-4H3
InChIKeyYOUFOOQMQXWLMZ-UHFFFAOYSA-N
XLogP3.54
TPSA71.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[(4-methyl-3,6-dioxo-4,7,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-11-yl)methyl]benzoate with MolForge

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Related Compounds

tert-butyl 4-[[6-(3-methylbutyl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-17-yl]methyl]benzoate
CID 130238478
tert-butyl 4-[[4-methyl-14-(3-morpholin-4-ylpropyl)-3,5-dioxo-4,6,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl]methyl]benzoate
CID 155619113
N-hydroxy-4-[[4-methyl-3,6-dioxo-15-(2-piperidin-1-ylethoxy)-4,7,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraen-11-yl]methyl]benzamide
CID 137397845
N-hydroxy-4-[(6-methyl-4,7-dioxo-3,6,19-triazatetracyclo[10.7.0.03,8.013,18]nonadeca-1(12),13,15,17-tetraen-19-yl)methyl]benzamide
CID 130265519
tert-butyl 2-[17-[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]acetate
CID 122513076
10-[[4-(2-hydroxyacetyl)phenyl]methyl]-4-methyl-14-(2-morpholin-4-ylethoxy)-4,6,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene-3,5-dione;4-methyl-15-(2-morpholin-4-ylethoxy)-11-[(4-propanoylphenyl)methyl]-4,7,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12(17),13,15-tetraene-3,6-dione
CID 161241144
N-hydroxy-4-[(4-methyl-3,5-dioxo-4,6,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-10-yl)methyl]benzamide;4-[(4-methyl-3,5-dioxo-4,6,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-10-yl)methyl]benzoic acid;4-[(4-methyl-3,5-dioxo-4,6,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-10-yl)methyl]-N-(oxan-2-yloxy)benzamide
CID 160999358
tert-butyl 4-[(6-methoxy-14-methyl-13,15-dioxo-9,12,14-triazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-9-yl)methyl]benzoate
CID 118884637
4-[[6-(2-methylpropyl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-17-yl]methyl]benzoic acid
CID 130238392
1-(5-benzyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-2,2-dimethylpropan-1-one
CID 42883294
6-ethyl-17-[[4-(1-hydroxyethenyl)phenyl]methyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 118884643
tert-butyl 4-[(3-benzyl-1-methyl-2-oxoimidazolidin-4-yl)methyl]benzoate
CID 102384780

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-methyl-3,6-dioxo-4,7,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-11-yl)methyl]benzoate?
The IUPAC name of tert-butyl 4-[(4-methyl-3,6-dioxo-4,7,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-11-yl)methyl]benzoate (CID 137397760) is tert-butyl 4-[(4-methyl-3,6-dioxo-4,7,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-11-yl)methyl]benzoate.
What is the SMILES notation for tert-butyl 4-[(4-methyl-3,6-dioxo-4,7,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-11-yl)methyl]benzoate?
The canonical SMILES for tert-butyl 4-[(4-methyl-3,6-dioxo-4,7,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-11-yl)methyl]benzoate is CN1CC(=O)N2CCc3c(c4ccccc4n3Cc3ccc(C(=O)OC(C)(C)C)cc3)C2C1=O.
What is the InChIKey of tert-butyl 4-[(4-methyl-3,6-dioxo-4,7,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-11-yl)methyl]benzoate?
The InChIKey is YOUFOOQMQXWLMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4/c1-27(2,3)34-26(33)18-11-9-17(10-12-18)15-30-20-8-6-5-7-19(20)23-21(30)13-14-29-22(31)16-28(4)25(32)24(23)29/h5-12,24H,13-16H2,1-4H3.
What are the key properties of tert-butyl 4-[(4-methyl-3,6-dioxo-4,7,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-11-yl)methyl]benzoate?
tert-butyl 4-[(4-methyl-3,6-dioxo-4,7,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-11-yl)methyl]benzoate has a molecular weight of 459.55 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-methyl-3,6-dioxo-4,7,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-11-yl)methyl]benzoate is sourced from PubChem (CID 137397760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).