22-benzyl-5,8-dihydroxy-12-methoxy-22-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1,4,6,8,11,13,15(20)-heptaene-3,10,21-trione

C29H23NO6 — CID 10624592

IUPAC22-benzyl-5,8-dihydroxy-12-methoxy-22-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1,4,6,8,11,13,15(20)-heptaene-3,10,21-trione
SMILESCOc1cc2c3c(c(=O)n(Cc4ccccc4)c2c2c1C(=O)c1c(O)ccc(O)c1C2=O)CCCC3
InChIInChI=1S/C29H23NO6/c1-36-21-13-18-16-9-5-6-10-17(16)29(35)30(14-15-7-3-2-4-8-15)26(18)25-24(21)27(33)22-19(31)11-12-20(32)23(22)28(25)34/h2-4,7-8,11-13,31-32H,5-6,9-10,14H2,1H3
InChIKeyHQPMMOSNLRKERV-UHFFFAOYSA-N
MW481.50 g/mol
LogP4.12
Rot. Bonds3

About 22-benzyl-5,8-dihydroxy-12-methoxy-22-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1,4,6,8,11,13,15(20)-heptaene-3,10,21-trione

22-benzyl-5,8-dihydroxy-12-methoxy-22-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1,4,6,8,11,13,15(20)-heptaene-3,10,21-trione (PubChem CID 10624592) has the molecular formula C29H23NO6 and a molecular weight of 481.50 g/mol. Its IUPAC name is 22-benzyl-5,8-dihydroxy-12-methoxy-22-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1,4,6,8,11,13,15(20)-heptaene-3,10,21-trione.

Molecular Properties

Compound Name22-benzyl-5,8-dihydroxy-12-methoxy-22-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1,4,6,8,11,13,15(20)-heptaene-3,10,21-trione
PubChem CID10624592
Molecular FormulaC29H23NO6
Molecular Weight481.50 g/mol
Exact Mass481.15
IUPAC Name22-benzyl-5,8-dihydroxy-12-methoxy-22-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1,4,6,8,11,13,15(20)-heptaene-3,10,21-trione
SMILESCOc1cc2c3c(c(=O)n(Cc4ccccc4)c2c2c1C(=O)c1c(O)ccc(O)c1C2=O)CCCC3
InChIInChI=1S/C29H23NO6/c1-36-21-13-18-16-9-5-6-10-17(16)29(35)30(14-15-7-3-2-4-8-15)26(18)25-24(21)27(33)22-19(31)11-12-20(32)23(22)28(25)34/h2-4,7-8,11-13,31-32H,5-6,9-10,14H2,1H3
InChIKeyHQPMMOSNLRKERV-UHFFFAOYSA-N
XLogP4.12
TPSA105.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.50
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze 22-benzyl-5,8-dihydroxy-12-methoxy-22-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1,4,6,8,11,13,15(20)-heptaene-3,10,21-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 22-benzyl-5,8-dihydroxy-12-methoxy-22-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1,4,6,8,11,13,15(20)-heptaene-3,10,21-trione?
The IUPAC name of 22-benzyl-5,8-dihydroxy-12-methoxy-22-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1,4,6,8,11,13,15(20)-heptaene-3,10,21-trione (CID 10624592) is 22-benzyl-5,8-dihydroxy-12-methoxy-22-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1,4,6,8,11,13,15(20)-heptaene-3,10,21-trione.
What is the SMILES notation for 22-benzyl-5,8-dihydroxy-12-methoxy-22-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1,4,6,8,11,13,15(20)-heptaene-3,10,21-trione?
The canonical SMILES for 22-benzyl-5,8-dihydroxy-12-methoxy-22-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1,4,6,8,11,13,15(20)-heptaene-3,10,21-trione is COc1cc2c3c(c(=O)n(Cc4ccccc4)c2c2c1C(=O)c1c(O)ccc(O)c1C2=O)CCCC3.
What is the InChIKey of 22-benzyl-5,8-dihydroxy-12-methoxy-22-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1,4,6,8,11,13,15(20)-heptaene-3,10,21-trione?
The InChIKey is HQPMMOSNLRKERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23NO6/c1-36-21-13-18-16-9-5-6-10-17(16)29(35)30(14-15-7-3-2-4-8-15)26(18)25-24(21)27(33)22-19(31)11-12-20(32)23(22)28(25)34/h2-4,7-8,11-13,31-32H,5-6,9-10,14H2,1H3.
What are the key properties of 22-benzyl-5,8-dihydroxy-12-methoxy-22-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1,4,6,8,11,13,15(20)-heptaene-3,10,21-trione?
22-benzyl-5,8-dihydroxy-12-methoxy-22-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1,4,6,8,11,13,15(20)-heptaene-3,10,21-trione has a molecular weight of 481.50 g/mol, XLogP of 4.12, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 22-benzyl-5,8-dihydroxy-12-methoxy-22-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1,4,6,8,11,13,15(20)-heptaene-3,10,21-trione is sourced from PubChem (CID 10624592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).