4-(2-bicyclo[2.2.1]heptanylmethyl)-10-[4-(4-tert-butylphenoxy)phenyl]-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaene-3,5,9,11-tetrol

C36H38N2O5 — CID 90690231

IUPAC4-(2-bicyclo[2.2.1]heptanylmethyl)-10-[4-(4-tert-butylphenoxy)phenyl]-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaene-3,5,9,11-tetrol
SMILESCC(C)(C)c1ccc(Oc2ccc(-n3c(O)c4c(c3O)C3C=CC4c4c3c(O)n(CC3CC5CCC3C5)c4O)cc2)cc1
InChIInChI=1S/C36H38N2O5/c1-36(2,3)22-6-10-24(11-7-22)43-25-12-8-23(9-13-25)38-34(41)30-26-14-15-27(31(30)35(38)42)29-28(26)32(39)37(33(29)40)18-21-17-19-4-5-20(21)16-19/h6-15,19-21,26-27,39-42H,4-5,16-18H2,1-3H3
InChIKeyPYXWDELFNVWOPJ-UHFFFAOYSA-N
MW578.71 g/mol
LogP7.77
Rot. Bonds5

About 4-(2-bicyclo[2.2.1]heptanylmethyl)-10-[4-(4-tert-butylphenoxy)phenyl]-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaene-3,5,9,11-tetrol

4-(2-bicyclo[2.2.1]heptanylmethyl)-10-[4-(4-tert-butylphenoxy)phenyl]-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaene-3,5,9,11-tetrol (PubChem CID 90690231) has the molecular formula C36H38N2O5 and a molecular weight of 578.71 g/mol. Its IUPAC name is 4-(2-bicyclo[2.2.1]heptanylmethyl)-10-[4-(4-tert-butylphenoxy)phenyl]-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaene-3,5,9,11-tetrol.

Molecular Properties

Compound Name4-(2-bicyclo[2.2.1]heptanylmethyl)-10-[4-(4-tert-butylphenoxy)phenyl]-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaene-3,5,9,11-tetrol
PubChem CID90690231
Molecular FormulaC36H38N2O5
Molecular Weight578.71 g/mol
Exact Mass578.28
IUPAC Name4-(2-bicyclo[2.2.1]heptanylmethyl)-10-[4-(4-tert-butylphenoxy)phenyl]-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaene-3,5,9,11-tetrol
SMILESCC(C)(C)c1ccc(Oc2ccc(-n3c(O)c4c(c3O)C3C=CC4c4c3c(O)n(CC3CC5CCC3C5)c4O)cc2)cc1
InChIInChI=1S/C36H38N2O5/c1-36(2,3)22-6-10-24(11-7-22)43-25-12-8-23(9-13-25)38-34(41)30-26-14-15-27(31(30)35(38)42)29-28(26)32(39)37(33(29)40)18-21-17-19-4-5-20(21)16-19/h6-15,19-21,26-27,39-42H,4-5,16-18H2,1-3H3
InChIKeyPYXWDELFNVWOPJ-UHFFFAOYSA-N
XLogP7.77
TPSA100.01 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.71
LogP ≤ 57.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-(2-bicyclo[2.2.1]heptanylmethyl)-10-[4-(4-tert-butylphenoxy)phenyl]-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaene-3,5,9,11-tetrol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2-bicyclo[2.2.1]heptanylmethyl)-10-[4-(4-tert-butylphenoxy)phenyl]-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaene-3,5,9,11-tetrol?
The IUPAC name of 4-(2-bicyclo[2.2.1]heptanylmethyl)-10-[4-(4-tert-butylphenoxy)phenyl]-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaene-3,5,9,11-tetrol (CID 90690231) is 4-(2-bicyclo[2.2.1]heptanylmethyl)-10-[4-(4-tert-butylphenoxy)phenyl]-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaene-3,5,9,11-tetrol.
What is the SMILES notation for 4-(2-bicyclo[2.2.1]heptanylmethyl)-10-[4-(4-tert-butylphenoxy)phenyl]-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaene-3,5,9,11-tetrol?
The canonical SMILES for 4-(2-bicyclo[2.2.1]heptanylmethyl)-10-[4-(4-tert-butylphenoxy)phenyl]-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaene-3,5,9,11-tetrol is CC(C)(C)c1ccc(Oc2ccc(-n3c(O)c4c(c3O)C3C=CC4c4c3c(O)n(CC3CC5CCC3C5)c4O)cc2)cc1.
What is the InChIKey of 4-(2-bicyclo[2.2.1]heptanylmethyl)-10-[4-(4-tert-butylphenoxy)phenyl]-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaene-3,5,9,11-tetrol?
The InChIKey is PYXWDELFNVWOPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N2O5/c1-36(2,3)22-6-10-24(11-7-22)43-25-12-8-23(9-13-25)38-34(41)30-26-14-15-27(31(30)35(38)42)29-28(26)32(39)37(33(29)40)18-21-17-19-4-5-20(21)16-19/h6-15,19-21,26-27,39-42H,4-5,16-18H2,1-3H3.
What are the key properties of 4-(2-bicyclo[2.2.1]heptanylmethyl)-10-[4-(4-tert-butylphenoxy)phenyl]-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaene-3,5,9,11-tetrol?
4-(2-bicyclo[2.2.1]heptanylmethyl)-10-[4-(4-tert-butylphenoxy)phenyl]-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaene-3,5,9,11-tetrol has a molecular weight of 578.71 g/mol, XLogP of 7.77, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bicyclo[2.2.1]heptanylmethyl)-10-[4-(4-tert-butylphenoxy)phenyl]-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaene-3,5,9,11-tetrol is sourced from PubChem (CID 90690231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).