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

C31H37N3O4 — CID 130238478

IUPACtert-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
SMILESCC(C)CCN1CC(=O)N2Cc3c(c4ccccc4n3Cc3ccc(C(=O)OC(C)(C)C)cc3)CC2C1=O
InChIInChI=1S/C31H37N3O4/c1-20(2)14-15-32-19-28(35)34-18-27-24(16-26(34)29(32)36)23-8-6-7-9-25(23)33(27)17-21-10-12-22(13-11-21)30(37)38-31(3,4)5/h6-13,20,26H,14-19H2,1-5H3
InChIKeyGYNOWBPDBJOYJQ-UHFFFAOYSA-N
MW515.65 g/mol
LogP4.79
Rot. Bonds6

About 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

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 (PubChem CID 130238478) has the molecular formula C31H37N3O4 and a molecular weight of 515.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID130238478
Molecular FormulaC31H37N3O4
Molecular Weight515.65 g/mol
Exact Mass515.28
IUPAC Nametert-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
SMILESCC(C)CCN1CC(=O)N2Cc3c(c4ccccc4n3Cc3ccc(C(=O)OC(C)(C)C)cc3)CC2C1=O
InChIInChI=1S/C31H37N3O4/c1-20(2)14-15-32-19-28(35)34-18-27-24(16-26(34)29(32)36)23-8-6-7-9-25(23)33(27)17-21-10-12-22(13-11-21)30(37)38-31(3,4)5/h6-13,20,26H,14-19H2,1-5H3
InChIKeyGYNOWBPDBJOYJQ-UHFFFAOYSA-N
XLogP4.79
TPSA71.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.65
LogP ≤ 54.79
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-[[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 with MolForge

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Related Compounds

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
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
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
ethyl 3-[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]propanoate;3-[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]propanoic acid
CID 159396948
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
(15S)-13-(3,3-dihydroxypropyl)-8-[(4-methoxyphenyl)methyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 134594509
(15S)-8-[(4-fluorophenyl)methyl]-13-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 122535055
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
2-[8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]acetic acid
CID 118103510
tert-butyl 9-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate
CID 118103551
3-[12-hydroxy-8-[(4-methoxyphenyl)methyl]-14-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoic acid
CID 123294713
tert-butyl 3-aminopropanoate;tert-butyl 3-[(15S)-8-[(6-methyl-3-pyridinyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoate;3-[(15S)-8-[(6-methyl-3-pyridinyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoic acid;9-[(6-methyl-3-pyridinyl)methyl]-1,2,3,4-tetrahydropyrido[3,4-b]indole-3-carboxylic acid;dihydrochloride
CID 161013728

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)CCN1CC(=O)N2Cc3c(c4ccccc4n3Cc3ccc(C(=O)OC(C)(C)C)cc3)CC2C1=O.
What is the InChIKey of 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?
The InChIKey is GYNOWBPDBJOYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O4/c1-20(2)14-15-32-19-28(35)34-18-27-24(16-26(34)29(32)36)23-8-6-7-9-25(23)33(27)17-21-10-12-22(13-11-21)30(37)38-31(3,4)5/h6-13,20,26H,14-19H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 515.65 g/mol, XLogP of 4.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 130238478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).