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

C26H25N3O7 — CID 71755087

IUPAC14-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
SMILESCOc1cc(-c2c3oc4c(O)c(=O)ccc4c3[nH]c3c2c(=O)[nH]n3C2CCCCCC2)cc(O)c1O
InChIInChI=1S/C26H25N3O7/c1-35-17-11-12(10-16(31)21(17)32)18-19-25(29(28-26(19)34)13-6-4-2-3-5-7-13)27-20-14-8-9-15(30)22(33)23(14)36-24(18)20/h8-11,13,27,31-33H,2-7H2,1H3,(H,28,34)
InChIKeySDNUMPCUWAZFQO-UHFFFAOYSA-N
MW491.50 g/mol
LogP4.61
Rot. Bonds3

About 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

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 (PubChem CID 71755087) has the molecular formula C26H25N3O7 and a molecular weight of 491.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name14-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
PubChem CID71755087
Molecular FormulaC26H25N3O7
Molecular Weight491.50 g/mol
Exact Mass491.17
IUPAC Name14-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
SMILESCOc1cc(-c2c3oc4c(O)c(=O)ccc4c3[nH]c3c2c(=O)[nH]n3C2CCCCCC2)cc(O)c1O
InChIInChI=1S/C26H25N3O7/c1-35-17-11-12(10-16(31)21(17)32)18-19-25(29(28-26(19)34)13-6-4-2-3-5-7-13)27-20-14-8-9-15(30)22(33)23(14)36-24(18)20/h8-11,13,27,31-33H,2-7H2,1H3,(H,28,34)
InChIKeySDNUMPCUWAZFQO-UHFFFAOYSA-N
XLogP4.61
TPSA153.71 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.50
LogP ≤ 54.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(-c2c3oc4c(O)c(=O)ccc4c3[nH]c3c2c(=O)[nH]n3C2CCCCCC2)cc(O)c1O.
What is the InChIKey of 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?
The InChIKey is SDNUMPCUWAZFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O7/c1-35-17-11-12(10-16(31)21(17)32)18-19-25(29(28-26(19)34)13-6-4-2-3-5-7-13)27-20-14-8-9-15(30)22(33)23(14)36-24(18)20/h8-11,13,27,31-33H,2-7H2,1H3,(H,28,34).
What are the key properties of 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?
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 has a molecular weight of 491.50 g/mol, XLogP of 4.61, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71755087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).