4-methyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaene-3,5,9,11-tetrol

C13H12N2O4 — CID 90753935

IUPAC4-methyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaene-3,5,9,11-tetrol
SMILESCn1c(O)c2c(c1O)C1C=CC2c2c(O)[nH]c(O)c21
InChIInChI=1S/C13H12N2O4/c1-15-12(18)8-4-2-3-5(9(8)13(15)19)7-6(4)10(16)14-11(7)17/h2-5,14,16-19H,1H3
InChIKeyXZSBPFQQNUFAAE-UHFFFAOYSA-N
MW260.25 g/mol
LogP1.32
Rot. Bonds

About 4-methyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaene-3,5,9,11-tetrol

4-methyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaene-3,5,9,11-tetrol (PubChem CID 90753935) has the molecular formula C13H12N2O4 and a molecular weight of 260.25 g/mol. Its IUPAC name is 4-methyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaene-3,5,9,11-tetrol.

Molecular Properties

Compound Name4-methyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaene-3,5,9,11-tetrol
PubChem CID90753935
Molecular FormulaC13H12N2O4
Molecular Weight260.25 g/mol
Exact Mass260.08
IUPAC Name4-methyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaene-3,5,9,11-tetrol
SMILESCn1c(O)c2c(c1O)C1C=CC2c2c(O)[nH]c(O)c21
InChIInChI=1S/C13H12N2O4/c1-15-12(18)8-4-2-3-5(9(8)13(15)19)7-6(4)10(16)14-11(7)17/h2-5,14,16-19H,1H3
InChIKeyXZSBPFQQNUFAAE-UHFFFAOYSA-N
XLogP1.32
TPSA101.64 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 51.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaene-3,5,9,11-tetrol?
The IUPAC name of 4-methyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaene-3,5,9,11-tetrol (CID 90753935) is 4-methyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaene-3,5,9,11-tetrol.
What is the SMILES notation for 4-methyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaene-3,5,9,11-tetrol?
The canonical SMILES for 4-methyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaene-3,5,9,11-tetrol is Cn1c(O)c2c(c1O)C1C=CC2c2c(O)[nH]c(O)c21.
What is the InChIKey of 4-methyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaene-3,5,9,11-tetrol?
The InChIKey is XZSBPFQQNUFAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4/c1-15-12(18)8-4-2-3-5(9(8)13(15)19)7-6(4)10(16)14-11(7)17/h2-5,14,16-19H,1H3.
What are the key properties of 4-methyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaene-3,5,9,11-tetrol?
4-methyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaene-3,5,9,11-tetrol has a molecular weight of 260.25 g/mol, XLogP of 1.32, 0 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaene-3,5,9,11-tetrol is sourced from PubChem (CID 90753935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).