6-(3-butoxyphenyl)-13-[5-(2-methylbutan-2-yl)-2-(oxiran-2-ylmethoxy)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone

C38H36N2O7 — CID 102102939

IUPAC6-(3-butoxyphenyl)-13-[5-(2-methylbutan-2-yl)-2-(oxiran-2-ylmethoxy)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
SMILESCCCCOc1cccc(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(c2cc(C(C)(C)CC)ccc2OCC2CO2)C4=O)c1
InChIInChI=1S/C38H36N2O7/c1-5-7-17-45-24-10-8-9-23(19-24)39-34(41)26-12-14-28-33-29(15-13-27(32(26)33)35(39)42)37(44)40(36(28)43)30-18-22(38(3,4)6-2)11-16-31(30)47-21-25-20-46-25/h8-16,18-19,25H,5-7,17,20-21H2,1-4H3
InChIKeyXTDWYRUTGZKGSW-UHFFFAOYSA-N
MW632.71 g/mol
LogP7.09
Rot. Bonds11

About 6-(3-butoxyphenyl)-13-[5-(2-methylbutan-2-yl)-2-(oxiran-2-ylmethoxy)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone

6-(3-butoxyphenyl)-13-[5-(2-methylbutan-2-yl)-2-(oxiran-2-ylmethoxy)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone (PubChem CID 102102939) has the molecular formula C38H36N2O7 and a molecular weight of 632.71 g/mol. Its IUPAC name is 6-(3-butoxyphenyl)-13-[5-(2-methylbutan-2-yl)-2-(oxiran-2-ylmethoxy)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone.

Molecular Properties

Compound Name6-(3-butoxyphenyl)-13-[5-(2-methylbutan-2-yl)-2-(oxiran-2-ylmethoxy)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
PubChem CID102102939
Molecular FormulaC38H36N2O7
Molecular Weight632.71 g/mol
Exact Mass632.25
IUPAC Name6-(3-butoxyphenyl)-13-[5-(2-methylbutan-2-yl)-2-(oxiran-2-ylmethoxy)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
SMILESCCCCOc1cccc(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(c2cc(C(C)(C)CC)ccc2OCC2CO2)C4=O)c1
InChIInChI=1S/C38H36N2O7/c1-5-7-17-45-24-10-8-9-23(19-24)39-34(41)26-12-14-28-33-29(15-13-27(32(26)33)35(39)42)37(44)40(36(28)43)30-18-22(38(3,4)6-2)11-16-31(30)47-21-25-20-46-25/h8-16,18-19,25H,5-7,17,20-21H2,1-4H3
InChIKeyXTDWYRUTGZKGSW-UHFFFAOYSA-N
XLogP7.09
TPSA105.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.71
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 6-(3-butoxyphenyl)-13-[5-(2-methylbutan-2-yl)-2-(oxiran-2-ylmethoxy)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone with MolForge

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Related Compounds

5-(oxiran-2-ylmethoxy)-2-[3-(oxiran-2-ylmethoxy)phenyl]isoindole-1,3-dione
CID 139773379
[2-[13-[2-acetyloxy-5-(2-methylbutan-2-yl)phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-4-(2-methylbutan-2-yl)phenyl] acetate
CID 139186514
5-(oxiran-2-ylmethoxy)-2-[2-(oxiran-2-ylmethoxy)phenyl]isoindole-1,3-dione
CID 139773375
2-[5-tert-butyl-2-methyl-4-(oxiran-2-ylmethoxy)phenyl]-5-(oxiran-2-ylmethoxy)isoindole-1,3-dione
CID 139773411
2-[3,5-bis(oxiran-2-ylmethoxy)phenyl]-5-(oxiran-2-ylmethoxy)isoindole-1,3-dione
CID 139773404
2-[4-methyl-2-(oxiran-2-ylmethoxy)phenyl]-5-(oxiran-2-ylmethoxy)isoindole-1,3-dione
CID 139773417
[4-(2-methylbutan-2-yl)-2-[13-[5-(2-methylbutan-2-yl)-2-(2-pyren-1-ylacetyl)oxyphenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl] 2-pyren-1-ylacetate
CID 122383448
6,13-bis(4-octoxyphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 122373774
2-[(3-tert-butylphenoxy)methyl]oxirane
CID 22640892
2-[[2-methyl-4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane
CID 59027775
2-(4-butoxyphenyl)benzo[de]isoquinoline-1,3-dione
CID 3613062
2-[[2-[2,6-bis(oxiran-2-ylmethoxy)phenyl]-5-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane
CID 129094059

Frequently Asked Questions

What is the IUPAC name of 6-(3-butoxyphenyl)-13-[5-(2-methylbutan-2-yl)-2-(oxiran-2-ylmethoxy)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
The IUPAC name of 6-(3-butoxyphenyl)-13-[5-(2-methylbutan-2-yl)-2-(oxiran-2-ylmethoxy)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone (CID 102102939) is 6-(3-butoxyphenyl)-13-[5-(2-methylbutan-2-yl)-2-(oxiran-2-ylmethoxy)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone.
What is the SMILES notation for 6-(3-butoxyphenyl)-13-[5-(2-methylbutan-2-yl)-2-(oxiran-2-ylmethoxy)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
The canonical SMILES for 6-(3-butoxyphenyl)-13-[5-(2-methylbutan-2-yl)-2-(oxiran-2-ylmethoxy)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone is CCCCOc1cccc(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(c2cc(C(C)(C)CC)ccc2OCC2CO2)C4=O)c1.
What is the InChIKey of 6-(3-butoxyphenyl)-13-[5-(2-methylbutan-2-yl)-2-(oxiran-2-ylmethoxy)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
The InChIKey is XTDWYRUTGZKGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36N2O7/c1-5-7-17-45-24-10-8-9-23(19-24)39-34(41)26-12-14-28-33-29(15-13-27(32(26)33)35(39)42)37(44)40(36(28)43)30-18-22(38(3,4)6-2)11-16-31(30)47-21-25-20-46-25/h8-16,18-19,25H,5-7,17,20-21H2,1-4H3.
What are the key properties of 6-(3-butoxyphenyl)-13-[5-(2-methylbutan-2-yl)-2-(oxiran-2-ylmethoxy)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
6-(3-butoxyphenyl)-13-[5-(2-methylbutan-2-yl)-2-(oxiran-2-ylmethoxy)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone has a molecular weight of 632.71 g/mol, XLogP of 7.09, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-butoxyphenyl)-13-[5-(2-methylbutan-2-yl)-2-(oxiran-2-ylmethoxy)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone is sourced from PubChem (CID 102102939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).