10-(3,4-dihydroxyphenyl)-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

C21H17N3O5 — CID 71700500

IUPAC10-(3,4-dihydroxyphenyl)-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)c3oc4cc(=O)ccc4c3[nH]c21
InChIInChI=1S/C21H17N3O5/c1-9(2)24-20-17(21(28)23-24)16(10-3-6-13(26)14(27)7-10)19-18(22-20)12-5-4-11(25)8-15(12)29-19/h3-9,22,26-27H,1-2H3,(H,23,28)
InChIKeyVCHCJORIIOJTCC-UHFFFAOYSA-N
MW391.38 g/mol
LogP3.58
Rot. Bonds2

About 10-(3,4-dihydroxyphenyl)-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)-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 71700500) has the molecular formula C21H17N3O5 and a molecular weight of 391.38 g/mol. Its IUPAC name is 10-(3,4-dihydroxyphenyl)-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)-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 CID71700500
Molecular FormulaC21H17N3O5
Molecular Weight391.38 g/mol
Exact Mass391.12
IUPAC Name10-(3,4-dihydroxyphenyl)-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)c3oc4cc(=O)ccc4c3[nH]c21
InChIInChI=1S/C21H17N3O5/c1-9(2)24-20-17(21(28)23-24)16(10-3-6-13(26)14(27)7-10)19-18(22-20)12-5-4-11(25)8-15(12)29-19/h3-9,22,26-27H,1-2H3,(H,23,28)
InChIKeyVCHCJORIIOJTCC-UHFFFAOYSA-N
XLogP3.58
TPSA124.25 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 53.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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)-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)-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 71700500) is 10-(3,4-dihydroxyphenyl)-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)-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)-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)c3oc4cc(=O)ccc4c3[nH]c21.
What is the InChIKey of 10-(3,4-dihydroxyphenyl)-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 VCHCJORIIOJTCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O5/c1-9(2)24-20-17(21(28)23-24)16(10-3-6-13(26)14(27)7-10)19-18(22-20)12-5-4-11(25)8-15(12)29-19/h3-9,22,26-27H,1-2H3,(H,23,28).
What are the key properties of 10-(3,4-dihydroxyphenyl)-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)-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 391.38 g/mol, XLogP of 3.58, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(3,4-dihydroxyphenyl)-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 71700500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).