12-[(5-tert-butyl-2-hydroxyphenyl)methyl]-6,18-dioxa-9,12,15-triazatetracyclo[21.3.1.05,26.019,24]heptacosa-1(26),2,4,19,21,23-hexaene-8,16,25,27-tetrone

C33H35N3O7 — CID 139229210

IUPAC12-[(5-tert-butyl-2-hydroxyphenyl)methyl]-6,18-dioxa-9,12,15-triazatetracyclo[21.3.1.05,26.019,24]heptacosa-1(26),2,4,19,21,23-hexaene-8,16,25,27-tetrone
SMILESCC(C)(C)c1ccc(O)c(CN2CCNC(=O)COc3cccc4c3C(=O)c3c(cccc3C4=O)OCC(=O)NCC2)c1
InChIInChI=1S/C33H35N3O7/c1-33(2,3)21-10-11-24(37)20(16-21)17-36-14-12-34-27(38)18-42-25-8-4-6-22-29(25)32(41)30-23(31(22)40)7-5-9-26(30)43-19-28(39)35-13-15-36/h4-11,16,37H,12-15,17-19H2,1-3H3,(H,34,38)(H,35,39)
InChIKeyVOOBEFHUIAJOMN-UHFFFAOYSA-N
MW585.66 g/mol
LogP2.97
Rot. Bonds2

About 12-[(5-tert-butyl-2-hydroxyphenyl)methyl]-6,18-dioxa-9,12,15-triazatetracyclo[21.3.1.05,26.019,24]heptacosa-1(26),2,4,19,21,23-hexaene-8,16,25,27-tetrone

12-[(5-tert-butyl-2-hydroxyphenyl)methyl]-6,18-dioxa-9,12,15-triazatetracyclo[21.3.1.05,26.019,24]heptacosa-1(26),2,4,19,21,23-hexaene-8,16,25,27-tetrone (PubChem CID 139229210) has the molecular formula C33H35N3O7 and a molecular weight of 585.66 g/mol. Its IUPAC name is 12-[(5-tert-butyl-2-hydroxyphenyl)methyl]-6,18-dioxa-9,12,15-triazatetracyclo[21.3.1.05,26.019,24]heptacosa-1(26),2,4,19,21,23-hexaene-8,16,25,27-tetrone.

Molecular Properties

Compound Name12-[(5-tert-butyl-2-hydroxyphenyl)methyl]-6,18-dioxa-9,12,15-triazatetracyclo[21.3.1.05,26.019,24]heptacosa-1(26),2,4,19,21,23-hexaene-8,16,25,27-tetrone
PubChem CID139229210
Molecular FormulaC33H35N3O7
Molecular Weight585.66 g/mol
Exact Mass585.25
IUPAC Name12-[(5-tert-butyl-2-hydroxyphenyl)methyl]-6,18-dioxa-9,12,15-triazatetracyclo[21.3.1.05,26.019,24]heptacosa-1(26),2,4,19,21,23-hexaene-8,16,25,27-tetrone
SMILESCC(C)(C)c1ccc(O)c(CN2CCNC(=O)COc3cccc4c3C(=O)c3c(cccc3C4=O)OCC(=O)NCC2)c1
InChIInChI=1S/C33H35N3O7/c1-33(2,3)21-10-11-24(37)20(16-21)17-36-14-12-34-27(38)18-42-25-8-4-6-22-29(25)32(41)30-23(31(22)40)7-5-9-26(30)43-19-28(39)35-13-15-36/h4-11,16,37H,12-15,17-19H2,1-3H3,(H,34,38)(H,35,39)
InChIKeyVOOBEFHUIAJOMN-UHFFFAOYSA-N
XLogP2.97
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.66
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 12-[(5-tert-butyl-2-hydroxyphenyl)methyl]-6,18-dioxa-9,12,15-triazatetracyclo[21.3.1.05,26.019,24]heptacosa-1(26),2,4,19,21,23-hexaene-8,16,25,27-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-[(5-tert-butyl-2-hydroxyphenyl)methyl]-6,18-dioxa-9,12,15-triazatetracyclo[21.3.1.05,26.019,24]heptacosa-1(26),2,4,19,21,23-hexaene-8,16,25,27-tetrone?
The IUPAC name of 12-[(5-tert-butyl-2-hydroxyphenyl)methyl]-6,18-dioxa-9,12,15-triazatetracyclo[21.3.1.05,26.019,24]heptacosa-1(26),2,4,19,21,23-hexaene-8,16,25,27-tetrone (CID 139229210) is 12-[(5-tert-butyl-2-hydroxyphenyl)methyl]-6,18-dioxa-9,12,15-triazatetracyclo[21.3.1.05,26.019,24]heptacosa-1(26),2,4,19,21,23-hexaene-8,16,25,27-tetrone.
What is the SMILES notation for 12-[(5-tert-butyl-2-hydroxyphenyl)methyl]-6,18-dioxa-9,12,15-triazatetracyclo[21.3.1.05,26.019,24]heptacosa-1(26),2,4,19,21,23-hexaene-8,16,25,27-tetrone?
The canonical SMILES for 12-[(5-tert-butyl-2-hydroxyphenyl)methyl]-6,18-dioxa-9,12,15-triazatetracyclo[21.3.1.05,26.019,24]heptacosa-1(26),2,4,19,21,23-hexaene-8,16,25,27-tetrone is CC(C)(C)c1ccc(O)c(CN2CCNC(=O)COc3cccc4c3C(=O)c3c(cccc3C4=O)OCC(=O)NCC2)c1.
What is the InChIKey of 12-[(5-tert-butyl-2-hydroxyphenyl)methyl]-6,18-dioxa-9,12,15-triazatetracyclo[21.3.1.05,26.019,24]heptacosa-1(26),2,4,19,21,23-hexaene-8,16,25,27-tetrone?
The InChIKey is VOOBEFHUIAJOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3O7/c1-33(2,3)21-10-11-24(37)20(16-21)17-36-14-12-34-27(38)18-42-25-8-4-6-22-29(25)32(41)30-23(31(22)40)7-5-9-26(30)43-19-28(39)35-13-15-36/h4-11,16,37H,12-15,17-19H2,1-3H3,(H,34,38)(H,35,39).
What are the key properties of 12-[(5-tert-butyl-2-hydroxyphenyl)methyl]-6,18-dioxa-9,12,15-triazatetracyclo[21.3.1.05,26.019,24]heptacosa-1(26),2,4,19,21,23-hexaene-8,16,25,27-tetrone?
12-[(5-tert-butyl-2-hydroxyphenyl)methyl]-6,18-dioxa-9,12,15-triazatetracyclo[21.3.1.05,26.019,24]heptacosa-1(26),2,4,19,21,23-hexaene-8,16,25,27-tetrone has a molecular weight of 585.66 g/mol, XLogP of 2.97, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[(5-tert-butyl-2-hydroxyphenyl)methyl]-6,18-dioxa-9,12,15-triazatetracyclo[21.3.1.05,26.019,24]heptacosa-1(26),2,4,19,21,23-hexaene-8,16,25,27-tetrone is sourced from PubChem (CID 139229210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).