10-(3,4-dihydroxy-5-methoxyphenyl)-6-methyl-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one

C23H21N3O5 — CID 71826492

IUPAC10-(3,4-dihydroxy-5-methoxyphenyl)-6-methyl-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one
SMILESCOc1cc(-c2c3c[nH]n(C(C)C)c3nc3c2oc2c(C)c(=O)ccc23)cc(O)c1O
InChIInChI=1S/C23H21N3O5/c1-10(2)26-23-14(9-24-26)18(12-7-16(28)20(29)17(8-12)30-4)22-19(25-23)13-5-6-15(27)11(3)21(13)31-22/h5-10,24,28-29H,1-4H3
InChIKeyWSNLZDMKTGVTSO-UHFFFAOYSA-N
MW419.44 g/mol
LogP4.60
Rot. Bonds3

About 10-(3,4-dihydroxy-5-methoxyphenyl)-6-methyl-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one

10-(3,4-dihydroxy-5-methoxyphenyl)-6-methyl-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one (PubChem CID 71826492) has the molecular formula C23H21N3O5 and a molecular weight of 419.44 g/mol. Its IUPAC name is 10-(3,4-dihydroxy-5-methoxyphenyl)-6-methyl-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one.

Molecular Properties

Compound Name10-(3,4-dihydroxy-5-methoxyphenyl)-6-methyl-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one
PubChem CID71826492
Molecular FormulaC23H21N3O5
Molecular Weight419.44 g/mol
Exact Mass419.15
IUPAC Name10-(3,4-dihydroxy-5-methoxyphenyl)-6-methyl-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one
SMILESCOc1cc(-c2c3c[nH]n(C(C)C)c3nc3c2oc2c(C)c(=O)ccc23)cc(O)c1O
InChIInChI=1S/C23H21N3O5/c1-10(2)26-23-14(9-24-26)18(12-7-16(28)20(29)17(8-12)30-4)22-19(25-23)13-5-6-15(27)11(3)21(13)31-22/h5-10,24,28-29H,1-4H3
InChIKeyWSNLZDMKTGVTSO-UHFFFAOYSA-N
XLogP4.60
TPSA113.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 54.60
H-Bond Donors ≤ 53
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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Related Compounds

10-(3,4-dimethoxyphenyl)-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one
CID 71826194
10-(3,4-dihydroxyphenyl)-6,14-dimethyl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one
CID 110206625
10-(4-hydroxy-3,5-dimethoxyphenyl)-6-methyl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one
CID 91640188
10-(3-hydroxy-4-methoxyphenyl)-6-methyl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one
CID 91640306
10-(4-methoxyphenyl)-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one
CID 71826500
10-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one
CID 71826604
10-phenyl-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one
CID 71827262
10-(7-methoxy-2-oxo-1H-quinolin-3-yl)-6,14-dimethyl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one
CID 110206176
10-[3-methoxy-4-(2-methylpropoxy)phenyl]-6-methyl-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 71706073
6-hydroxy-10-(4-propan-2-yloxyphenyl)-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one
CID 91637362
10-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-6-hydroxy-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one
CID 91639086
3-hydroxy-10-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-14-methyl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one
CID 125427918

Frequently Asked Questions

What is the IUPAC name of 10-(3,4-dihydroxy-5-methoxyphenyl)-6-methyl-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one?
The IUPAC name of 10-(3,4-dihydroxy-5-methoxyphenyl)-6-methyl-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one (CID 71826492) is 10-(3,4-dihydroxy-5-methoxyphenyl)-6-methyl-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one.
What is the SMILES notation for 10-(3,4-dihydroxy-5-methoxyphenyl)-6-methyl-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one?
The canonical SMILES for 10-(3,4-dihydroxy-5-methoxyphenyl)-6-methyl-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one is COc1cc(-c2c3c[nH]n(C(C)C)c3nc3c2oc2c(C)c(=O)ccc23)cc(O)c1O.
What is the InChIKey of 10-(3,4-dihydroxy-5-methoxyphenyl)-6-methyl-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one?
The InChIKey is WSNLZDMKTGVTSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O5/c1-10(2)26-23-14(9-24-26)18(12-7-16(28)20(29)17(8-12)30-4)22-19(25-23)13-5-6-15(27)11(3)21(13)31-22/h5-10,24,28-29H,1-4H3.
What are the key properties of 10-(3,4-dihydroxy-5-methoxyphenyl)-6-methyl-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one?
10-(3,4-dihydroxy-5-methoxyphenyl)-6-methyl-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one has a molecular weight of 419.44 g/mol, XLogP of 4.60, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(3,4-dihydroxy-5-methoxyphenyl)-6-methyl-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one is sourced from PubChem (CID 71826492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).