10-(3,4-dihydroxyphenyl)-6-hydroxy-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione

C21H17N3O6 — CID 71755304

IUPAC10-(3,4-dihydroxyphenyl)-6-hydroxy-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione
SMILESCC(C)n1[nH]c(=O)c2c(-c3ccc(O)c(O)c3)c3oc4c(O)c(=O)ccc4c3[nH]c21
InChIInChI=1S/C21H17N3O6/c1-8(2)24-20-15(21(29)23-24)14(9-3-5-11(25)13(27)7-9)19-16(22-20)10-4-6-12(26)17(28)18(10)30-19/h3-8,22,25,27-28H,1-2H3,(H,23,29)
InChIKeyXVLGDCRDJJSWCX-UHFFFAOYSA-N
MW407.38 g/mol
LogP3.28
Rot. Bonds2

About 10-(3,4-dihydroxyphenyl)-6-hydroxy-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione

10-(3,4-dihydroxyphenyl)-6-hydroxy-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione (PubChem CID 71755304) has the molecular formula C21H17N3O6 and a molecular weight of 407.38 g/mol. Its IUPAC name is 10-(3,4-dihydroxyphenyl)-6-hydroxy-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione.

Molecular Properties

Compound Name10-(3,4-dihydroxyphenyl)-6-hydroxy-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione
PubChem CID71755304
Molecular FormulaC21H17N3O6
Molecular Weight407.38 g/mol
Exact Mass407.11
IUPAC Name10-(3,4-dihydroxyphenyl)-6-hydroxy-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione
SMILESCC(C)n1[nH]c(=O)c2c(-c3ccc(O)c(O)c3)c3oc4c(O)c(=O)ccc4c3[nH]c21
InChIInChI=1S/C21H17N3O6/c1-8(2)24-20-15(21(29)23-24)14(9-3-5-11(25)13(27)7-9)19-16(22-20)10-4-6-12(26)17(28)18(10)30-19/h3-8,22,25,27-28H,1-2H3,(H,23,29)
InChIKeyXVLGDCRDJJSWCX-UHFFFAOYSA-N
XLogP3.28
TPSA144.48 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.38
LogP ≤ 53.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-(3,4-dihydroxyphenyl)-6-hydroxy-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione?
The IUPAC name of 10-(3,4-dihydroxyphenyl)-6-hydroxy-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione (CID 71755304) is 10-(3,4-dihydroxyphenyl)-6-hydroxy-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione.
What is the SMILES notation for 10-(3,4-dihydroxyphenyl)-6-hydroxy-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione?
The canonical SMILES for 10-(3,4-dihydroxyphenyl)-6-hydroxy-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione is CC(C)n1[nH]c(=O)c2c(-c3ccc(O)c(O)c3)c3oc4c(O)c(=O)ccc4c3[nH]c21.
What is the InChIKey of 10-(3,4-dihydroxyphenyl)-6-hydroxy-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione?
The InChIKey is XVLGDCRDJJSWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O6/c1-8(2)24-20-15(21(29)23-24)14(9-3-5-11(25)13(27)7-9)19-16(22-20)10-4-6-12(26)17(28)18(10)30-19/h3-8,22,25,27-28H,1-2H3,(H,23,29).
What are the key properties of 10-(3,4-dihydroxyphenyl)-6-hydroxy-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione?
10-(3,4-dihydroxyphenyl)-6-hydroxy-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione has a molecular weight of 407.38 g/mol, XLogP of 3.28, 2 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(3,4-dihydroxyphenyl)-6-hydroxy-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione is sourced from PubChem (CID 71755304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).