14-methyl-11-azapentacyclo[12.7.1.03,12.05,10.015,20]docosa-3,5,7,9,11,15(20),16,18-octaene-16,17,22-triol

C22H21NO3 — CID 170710272

IUPAC14-methyl-11-azapentacyclo[12.7.1.03,12.05,10.015,20]docosa-3,5,7,9,11,15(20),16,18-octaene-16,17,22-triol
SMILESCC12Cc3nc4ccccc4cc3CC(Cc3ccc(O)c(O)c31)C2O
InChIInChI=1S/C22H21NO3/c1-22-11-17-14(8-12-4-2-3-5-16(12)23-17)10-15(21(22)26)9-13-6-7-18(24)20(25)19(13)22/h2-8,15,21,24-26H,9-11H2,1H3
InChIKeyRQZLXGHAJPOETF-UHFFFAOYSA-N
MW347.41 g/mol
LogP3.24
Rot. Bonds

About 14-methyl-11-azapentacyclo[12.7.1.03,12.05,10.015,20]docosa-3,5,7,9,11,15(20),16,18-octaene-16,17,22-triol

14-methyl-11-azapentacyclo[12.7.1.03,12.05,10.015,20]docosa-3,5,7,9,11,15(20),16,18-octaene-16,17,22-triol (PubChem CID 170710272) has the molecular formula C22H21NO3 and a molecular weight of 347.41 g/mol. Its IUPAC name is 14-methyl-11-azapentacyclo[12.7.1.03,12.05,10.015,20]docosa-3,5,7,9,11,15(20),16,18-octaene-16,17,22-triol.

Molecular Properties

Compound Name14-methyl-11-azapentacyclo[12.7.1.03,12.05,10.015,20]docosa-3,5,7,9,11,15(20),16,18-octaene-16,17,22-triol
PubChem CID170710272
Molecular FormulaC22H21NO3
Molecular Weight347.41 g/mol
Exact Mass347.15
IUPAC Name14-methyl-11-azapentacyclo[12.7.1.03,12.05,10.015,20]docosa-3,5,7,9,11,15(20),16,18-octaene-16,17,22-triol
SMILESCC12Cc3nc4ccccc4cc3CC(Cc3ccc(O)c(O)c31)C2O
InChIInChI=1S/C22H21NO3/c1-22-11-17-14(8-12-4-2-3-5-16(12)23-17)10-15(21(22)26)9-13-6-7-18(24)20(25)19(13)22/h2-8,15,21,24-26H,9-11H2,1H3
InChIKeyRQZLXGHAJPOETF-UHFFFAOYSA-N
XLogP3.24
TPSA73.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 14-methyl-11-azapentacyclo[12.7.1.03,12.05,10.015,20]docosa-3,5,7,9,11,15(20),16,18-octaene-16,17,22-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-methyl-11-azapentacyclo[12.7.1.03,12.05,10.015,20]docosa-3,5,7,9,11,15(20),16,18-octaene-16,17,22-triol?
The IUPAC name of 14-methyl-11-azapentacyclo[12.7.1.03,12.05,10.015,20]docosa-3,5,7,9,11,15(20),16,18-octaene-16,17,22-triol (CID 170710272) is 14-methyl-11-azapentacyclo[12.7.1.03,12.05,10.015,20]docosa-3,5,7,9,11,15(20),16,18-octaene-16,17,22-triol.
What is the SMILES notation for 14-methyl-11-azapentacyclo[12.7.1.03,12.05,10.015,20]docosa-3,5,7,9,11,15(20),16,18-octaene-16,17,22-triol?
The canonical SMILES for 14-methyl-11-azapentacyclo[12.7.1.03,12.05,10.015,20]docosa-3,5,7,9,11,15(20),16,18-octaene-16,17,22-triol is CC12Cc3nc4ccccc4cc3CC(Cc3ccc(O)c(O)c31)C2O.
What is the InChIKey of 14-methyl-11-azapentacyclo[12.7.1.03,12.05,10.015,20]docosa-3,5,7,9,11,15(20),16,18-octaene-16,17,22-triol?
The InChIKey is RQZLXGHAJPOETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO3/c1-22-11-17-14(8-12-4-2-3-5-16(12)23-17)10-15(21(22)26)9-13-6-7-18(24)20(25)19(13)22/h2-8,15,21,24-26H,9-11H2,1H3.
What are the key properties of 14-methyl-11-azapentacyclo[12.7.1.03,12.05,10.015,20]docosa-3,5,7,9,11,15(20),16,18-octaene-16,17,22-triol?
14-methyl-11-azapentacyclo[12.7.1.03,12.05,10.015,20]docosa-3,5,7,9,11,15(20),16,18-octaene-16,17,22-triol has a molecular weight of 347.41 g/mol, XLogP of 3.24, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14-methyl-11-azapentacyclo[12.7.1.03,12.05,10.015,20]docosa-3,5,7,9,11,15(20),16,18-octaene-16,17,22-triol is sourced from PubChem (CID 170710272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).