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

C25H23N3O6 — CID 71754909

IUPAC14-cycloheptyl-10-(3,4-dihydroxyphenyl)-6-hydroxy-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione
SMILESO=c1ccc2c(oc3c(-c4ccc(O)c(O)c4)c4c(=O)[nH]n(C5CCCCCC5)c4[nH]c32)c1O
InChIInChI=1S/C25H23N3O6/c29-15-9-7-12(11-17(15)31)18-19-24(28(27-25(19)33)13-5-3-1-2-4-6-13)26-20-14-8-10-16(30)21(32)22(14)34-23(18)20/h7-11,13,26,29,31-32H,1-6H2,(H,27,33)
InChIKeyVHKYXFRUQNPFQN-UHFFFAOYSA-N
MW461.47 g/mol
LogP4.60
Rot. Bonds2

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

14-cycloheptyl-10-(3,4-dihydroxyphenyl)-6-hydroxy-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 71754909) has the molecular formula C25H23N3O6 and a molecular weight of 461.47 g/mol. Its IUPAC name is 14-cycloheptyl-10-(3,4-dihydroxyphenyl)-6-hydroxy-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 Name14-cycloheptyl-10-(3,4-dihydroxyphenyl)-6-hydroxy-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 CID71754909
Molecular FormulaC25H23N3O6
Molecular Weight461.47 g/mol
Exact Mass461.16
IUPAC Name14-cycloheptyl-10-(3,4-dihydroxyphenyl)-6-hydroxy-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione
SMILESO=c1ccc2c(oc3c(-c4ccc(O)c(O)c4)c4c(=O)[nH]n(C5CCCCCC5)c4[nH]c32)c1O
InChIInChI=1S/C25H23N3O6/c29-15-9-7-12(11-17(15)31)18-19-24(28(27-25(19)33)13-5-3-1-2-4-6-13)26-20-14-8-10-16(30)21(32)22(14)34-23(18)20/h7-11,13,26,29,31-32H,1-6H2,(H,27,33)
InChIKeyVHKYXFRUQNPFQN-UHFFFAOYSA-N
XLogP4.60
TPSA144.48 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.47
LogP ≤ 54.60
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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Related Compounds

14-cyclohexyl-10-(3,4-dihydroxyphenyl)-6-methyl-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 135635291
14-cycloheptyl-10-(3,4-dihydroxy-5-methoxyphenyl)-6-hydroxy-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 71755087
14-cycloheptyl-10-(3,4-dimethoxyphenyl)-6-hydroxy-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 71754878
14-cyclohexyl-6-hydroxy-10-pyridin-3-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 71754664
14-cyclohexyl-6-hydroxy-10-(2-oxo-1H-pyridin-3-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 71754945
14-cycloheptyl-6-hydroxy-10-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 71754641
4-(14-cyclopentyl-6-methyl-5,12-dioxo-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaen-10-yl)benzoic acid
CID 71702234
14-cyclopentyl-6-methyl-10-(1-methylpyrazol-4-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 71707065
14-cyclohexyl-10-(2,3-dihydro-1,4-benzodioxin-6-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 71706519
10-(3,4-difluorophenyl)-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 71706233
14-cycloheptyl-6-methyl-10-(2-oxo-1H-pyridin-3-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 71702441
10-(4-bromophenyl)-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 71709293

Frequently Asked Questions

What is the IUPAC name of 14-cycloheptyl-10-(3,4-dihydroxyphenyl)-6-hydroxy-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 14-cycloheptyl-10-(3,4-dihydroxyphenyl)-6-hydroxy-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 71754909) is 14-cycloheptyl-10-(3,4-dihydroxyphenyl)-6-hydroxy-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 14-cycloheptyl-10-(3,4-dihydroxyphenyl)-6-hydroxy-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 14-cycloheptyl-10-(3,4-dihydroxyphenyl)-6-hydroxy-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 O=c1ccc2c(oc3c(-c4ccc(O)c(O)c4)c4c(=O)[nH]n(C5CCCCCC5)c4[nH]c32)c1O.
What is the InChIKey of 14-cycloheptyl-10-(3,4-dihydroxyphenyl)-6-hydroxy-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 VHKYXFRUQNPFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O6/c29-15-9-7-12(11-17(15)31)18-19-24(28(27-25(19)33)13-5-3-1-2-4-6-13)26-20-14-8-10-16(30)21(32)22(14)34-23(18)20/h7-11,13,26,29,31-32H,1-6H2,(H,27,33).
What are the key properties of 14-cycloheptyl-10-(3,4-dihydroxyphenyl)-6-hydroxy-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione?
14-cycloheptyl-10-(3,4-dihydroxyphenyl)-6-hydroxy-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 461.47 g/mol, XLogP of 4.60, 2 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 14-cycloheptyl-10-(3,4-dihydroxyphenyl)-6-hydroxy-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 71754909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).