7-(2,6-diethylphenyl)-14,21-dihydroxy-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),3,5(9),10,13,15,17,19-octaene-2,6,8,12-tetrone

C30H21NO6 — CID 140543975

IUPAC7-(2,6-diethylphenyl)-14,21-dihydroxy-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),3,5(9),10,13,15,17,19-octaene-2,6,8,12-tetrone
SMILESCCc1cccc(CC)c1-n1c(=O)c2cc3c(=O)c4c(O)c5ccccc5c(O)c4c(=O)c3cc2c1=O
InChIInChI=1S/C30H21NO6/c1-3-14-8-7-9-15(4-2)24(14)31-29(36)20-12-18-19(13-21(20)30(31)37)28(35)23-22(27(18)34)25(32)16-10-5-6-11-17(16)26(23)33/h5-13,32-33H,3-4H2,1-2H3
InChIKeyIOOYNIQJVZEKQZ-UHFFFAOYSA-N
MW491.50 g/mol
LogP3.94
Rot. Bonds3

About 7-(2,6-diethylphenyl)-14,21-dihydroxy-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),3,5(9),10,13,15,17,19-octaene-2,6,8,12-tetrone

7-(2,6-diethylphenyl)-14,21-dihydroxy-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),3,5(9),10,13,15,17,19-octaene-2,6,8,12-tetrone (PubChem CID 140543975) has the molecular formula C30H21NO6 and a molecular weight of 491.50 g/mol. Its IUPAC name is 7-(2,6-diethylphenyl)-14,21-dihydroxy-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),3,5(9),10,13,15,17,19-octaene-2,6,8,12-tetrone.

Molecular Properties

Compound Name7-(2,6-diethylphenyl)-14,21-dihydroxy-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),3,5(9),10,13,15,17,19-octaene-2,6,8,12-tetrone
PubChem CID140543975
Molecular FormulaC30H21NO6
Molecular Weight491.50 g/mol
Exact Mass491.14
IUPAC Name7-(2,6-diethylphenyl)-14,21-dihydroxy-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),3,5(9),10,13,15,17,19-octaene-2,6,8,12-tetrone
SMILESCCc1cccc(CC)c1-n1c(=O)c2cc3c(=O)c4c(O)c5ccccc5c(O)c4c(=O)c3cc2c1=O
InChIInChI=1S/C30H21NO6/c1-3-14-8-7-9-15(4-2)24(14)31-29(36)20-12-18-19(13-21(20)30(31)37)28(35)23-22(27(18)34)25(32)16-10-5-6-11-17(16)26(23)33/h5-13,32-33H,3-4H2,1-2H3
InChIKeyIOOYNIQJVZEKQZ-UHFFFAOYSA-N
XLogP3.94
TPSA113.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.50
LogP ≤ 53.94
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(2,6-diethylphenyl)-14,21-dihydroxy-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),3,5(9),10,13,15,17,19-octaene-2,6,8,12-tetrone?
The IUPAC name of 7-(2,6-diethylphenyl)-14,21-dihydroxy-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),3,5(9),10,13,15,17,19-octaene-2,6,8,12-tetrone (CID 140543975) is 7-(2,6-diethylphenyl)-14,21-dihydroxy-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),3,5(9),10,13,15,17,19-octaene-2,6,8,12-tetrone.
What is the SMILES notation for 7-(2,6-diethylphenyl)-14,21-dihydroxy-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),3,5(9),10,13,15,17,19-octaene-2,6,8,12-tetrone?
The canonical SMILES for 7-(2,6-diethylphenyl)-14,21-dihydroxy-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),3,5(9),10,13,15,17,19-octaene-2,6,8,12-tetrone is CCc1cccc(CC)c1-n1c(=O)c2cc3c(=O)c4c(O)c5ccccc5c(O)c4c(=O)c3cc2c1=O.
What is the InChIKey of 7-(2,6-diethylphenyl)-14,21-dihydroxy-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),3,5(9),10,13,15,17,19-octaene-2,6,8,12-tetrone?
The InChIKey is IOOYNIQJVZEKQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21NO6/c1-3-14-8-7-9-15(4-2)24(14)31-29(36)20-12-18-19(13-21(20)30(31)37)28(35)23-22(27(18)34)25(32)16-10-5-6-11-17(16)26(23)33/h5-13,32-33H,3-4H2,1-2H3.
What are the key properties of 7-(2,6-diethylphenyl)-14,21-dihydroxy-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),3,5(9),10,13,15,17,19-octaene-2,6,8,12-tetrone?
7-(2,6-diethylphenyl)-14,21-dihydroxy-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),3,5(9),10,13,15,17,19-octaene-2,6,8,12-tetrone has a molecular weight of 491.50 g/mol, XLogP of 3.94, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,6-diethylphenyl)-14,21-dihydroxy-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),3,5(9),10,13,15,17,19-octaene-2,6,8,12-tetrone is sourced from PubChem (CID 140543975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).