5-ethyl-5-hydroxy-16-methoxy-10,20-diazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(12),2,4(8),13,15,17,19-heptaene-6,9-dione

C21H18N2O4 — CID 10316572

IUPAC5-ethyl-5-hydroxy-16-methoxy-10,20-diazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(12),2,4(8),13,15,17,19-heptaene-6,9-dione
SMILESCCC1(O)C(=O)Cc2c1cc1n(c2=O)Cc2cc3cc(OC)ccc3nc2-1
InChIInChI=1S/C21H18N2O4/c1-3-21(26)15-9-17-19-12(10-23(17)20(25)14(15)8-18(21)24)6-11-7-13(27-2)4-5-16(11)22-19/h4-7,9,26H,3,8,10H2,1-2H3
InChIKeyXAQKCDAFPAOWPB-UHFFFAOYSA-N
MW362.39 g/mol
LogP2.16
Rot. Bonds2

About 5-ethyl-5-hydroxy-16-methoxy-10,20-diazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(12),2,4(8),13,15,17,19-heptaene-6,9-dione

5-ethyl-5-hydroxy-16-methoxy-10,20-diazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(12),2,4(8),13,15,17,19-heptaene-6,9-dione (PubChem CID 10316572) has the molecular formula C21H18N2O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is 5-ethyl-5-hydroxy-16-methoxy-10,20-diazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(12),2,4(8),13,15,17,19-heptaene-6,9-dione.

Molecular Properties

Compound Name5-ethyl-5-hydroxy-16-methoxy-10,20-diazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(12),2,4(8),13,15,17,19-heptaene-6,9-dione
PubChem CID10316572
Molecular FormulaC21H18N2O4
Molecular Weight362.39 g/mol
Exact Mass362.13
IUPAC Name5-ethyl-5-hydroxy-16-methoxy-10,20-diazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(12),2,4(8),13,15,17,19-heptaene-6,9-dione
SMILESCCC1(O)C(=O)Cc2c1cc1n(c2=O)Cc2cc3cc(OC)ccc3nc2-1
InChIInChI=1S/C21H18N2O4/c1-3-21(26)15-9-17-19-12(10-23(17)20(25)14(15)8-18(21)24)6-11-7-13(27-2)4-5-16(11)22-19/h4-7,9,26H,3,8,10H2,1-2H3
InChIKeyXAQKCDAFPAOWPB-UHFFFAOYSA-N
XLogP2.16
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-ethyl-5-hydroxy-16-methoxy-10,20-diazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(12),2,4(8),13,15,17,19-heptaene-6,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-5-hydroxy-16-methoxy-10,20-diazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(12),2,4(8),13,15,17,19-heptaene-6,9-dione?
The IUPAC name of 5-ethyl-5-hydroxy-16-methoxy-10,20-diazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(12),2,4(8),13,15,17,19-heptaene-6,9-dione (CID 10316572) is 5-ethyl-5-hydroxy-16-methoxy-10,20-diazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(12),2,4(8),13,15,17,19-heptaene-6,9-dione.
What is the SMILES notation for 5-ethyl-5-hydroxy-16-methoxy-10,20-diazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(12),2,4(8),13,15,17,19-heptaene-6,9-dione?
The canonical SMILES for 5-ethyl-5-hydroxy-16-methoxy-10,20-diazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(12),2,4(8),13,15,17,19-heptaene-6,9-dione is CCC1(O)C(=O)Cc2c1cc1n(c2=O)Cc2cc3cc(OC)ccc3nc2-1.
What is the InChIKey of 5-ethyl-5-hydroxy-16-methoxy-10,20-diazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(12),2,4(8),13,15,17,19-heptaene-6,9-dione?
The InChIKey is XAQKCDAFPAOWPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4/c1-3-21(26)15-9-17-19-12(10-23(17)20(25)14(15)8-18(21)24)6-11-7-13(27-2)4-5-16(11)22-19/h4-7,9,26H,3,8,10H2,1-2H3.
What are the key properties of 5-ethyl-5-hydroxy-16-methoxy-10,20-diazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(12),2,4(8),13,15,17,19-heptaene-6,9-dione?
5-ethyl-5-hydroxy-16-methoxy-10,20-diazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(12),2,4(8),13,15,17,19-heptaene-6,9-dione has a molecular weight of 362.39 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-5-hydroxy-16-methoxy-10,20-diazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(12),2,4(8),13,15,17,19-heptaene-6,9-dione is sourced from PubChem (CID 10316572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).