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

C25H23N3O5 — CID 135635291

IUPAC14-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
SMILESCc1c(=O)ccc2c1oc1c(-c3ccc(O)c(O)c3)c3c(=O)[nH]n(C4CCCCC4)c3[nH]c12
InChIInChI=1S/C25H23N3O5/c1-12-16(29)10-8-15-21-23(33-22(12)15)19(13-7-9-17(30)18(31)11-13)20-24(26-21)28(27-25(20)32)14-5-3-2-4-6-14/h7-11,14,26,30-31H,2-6H2,1H3,(H,27,32)
InChIKeyVOTVKKMWUBXICL-UHFFFAOYSA-N
MW445.48 g/mol
LogP4.81
Rot. Bonds2

About 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

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 (PubChem CID 135635291) has the molecular formula C25H23N3O5 and a molecular weight of 445.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name14-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
PubChem CID135635291
Molecular FormulaC25H23N3O5
Molecular Weight445.48 g/mol
Exact Mass445.16
IUPAC Name14-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
SMILESCc1c(=O)ccc2c1oc1c(-c3ccc(O)c(O)c3)c3c(=O)[nH]n(C4CCCCC4)c3[nH]c12
InChIInChI=1S/C25H23N3O5/c1-12-16(29)10-8-15-21-23(33-22(12)15)19(13-7-9-17(30)18(31)11-13)20-24(26-21)28(27-25(20)32)14-5-3-2-4-6-14/h7-11,14,26,30-31H,2-6H2,1H3,(H,27,32)
InChIKeyVOTVKKMWUBXICL-UHFFFAOYSA-N
XLogP4.81
TPSA124.25 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 54.81
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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Related Compounds

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
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-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-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-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-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
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
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
2-[4-(14-cycloheptyl-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)-2-methoxyphenoxy]acetic acid
CID 71701641
14-cyclopentyl-10-quinolin-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 71703898

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(=O)ccc2c1oc1c(-c3ccc(O)c(O)c3)c3c(=O)[nH]n(C4CCCCC4)c3[nH]c12.
What is the InChIKey of 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?
The InChIKey is VOTVKKMWUBXICL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O5/c1-12-16(29)10-8-15-21-23(33-22(12)15)19(13-7-9-17(30)18(31)11-13)20-24(26-21)28(27-25(20)32)14-5-3-2-4-6-14/h7-11,14,26,30-31H,2-6H2,1H3,(H,27,32).
What are the key properties of 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?
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 has a molecular weight of 445.48 g/mol, XLogP of 4.81, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135635291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).