5,7-dihydroxy-3,6,9,15-tetrazatetracyclo[9.7.2.213,17.012,18]docosa-1(18),4,7,11,13(22),17(21),19-heptaene-2,10,14,16-tetrone

C18H12N4O6 — CID 54119999

IUPAC5,7-dihydroxy-3,6,9,15-tetrazatetracyclo[9.7.2.213,17.012,18]docosa-1(18),4,7,11,13(22),17(21),19-heptaene-2,10,14,16-tetrone
SMILESO=c1[nH]cc(O)[nH]c(O)c[nH]c(=O)c2ccc1c1c3ccc(c(=O)[nH]c3=O)c21
InChIInChI=1S/C18H12N4O6/c23-11-5-19-15(25)7-1-2-8(16(26)20-6-12(24)21-11)14-10-4-3-9(13(7)14)17(27)22-18(10)28/h1-6,21,23-24H,(H,19,25)(H,20,26)(H,22,27,28)/b11-5-,12-6-
InChIKeyNMZOOTMFDCMWHS-CBIKUMSCSA-N
MW380.32 g/mol
LogP0.44
Rot. Bonds

About 5,7-dihydroxy-3,6,9,15-tetrazatetracyclo[9.7.2.213,17.012,18]docosa-1(18),4,7,11,13(22),17(21),19-heptaene-2,10,14,16-tetrone

5,7-dihydroxy-3,6,9,15-tetrazatetracyclo[9.7.2.213,17.012,18]docosa-1(18),4,7,11,13(22),17(21),19-heptaene-2,10,14,16-tetrone (PubChem CID 54119999) has the molecular formula C18H12N4O6 and a molecular weight of 380.32 g/mol. Its IUPAC name is 5,7-dihydroxy-3,6,9,15-tetrazatetracyclo[9.7.2.213,17.012,18]docosa-1(18),4,7,11,13(22),17(21),19-heptaene-2,10,14,16-tetrone.

Molecular Properties

Compound Name5,7-dihydroxy-3,6,9,15-tetrazatetracyclo[9.7.2.213,17.012,18]docosa-1(18),4,7,11,13(22),17(21),19-heptaene-2,10,14,16-tetrone
PubChem CID54119999
Molecular FormulaC18H12N4O6
Molecular Weight380.32 g/mol
Exact Mass380.08
IUPAC Name5,7-dihydroxy-3,6,9,15-tetrazatetracyclo[9.7.2.213,17.012,18]docosa-1(18),4,7,11,13(22),17(21),19-heptaene-2,10,14,16-tetrone
SMILESO=c1[nH]cc(O)[nH]c(O)c[nH]c(=O)c2ccc1c1c3ccc(c(=O)[nH]c3=O)c21
InChIInChI=1S/C18H12N4O6/c23-11-5-19-15(25)7-1-2-8(16(26)20-6-12(24)21-11)14-10-4-3-9(13(7)14)17(27)22-18(10)28/h1-6,21,23-24H,(H,19,25)(H,20,26)(H,22,27,28)/b11-5-,12-6-
InChIKeyNMZOOTMFDCMWHS-CBIKUMSCSA-N
XLogP0.44
TPSA171.90 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.32
LogP ≤ 50.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 5,7-dihydroxy-3,6,9,15-tetrazatetracyclo[9.7.2.213,17.012,18]docosa-1(18),4,7,11,13(22),17(21),19-heptaene-2,10,14,16-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,7-dihydroxy-3,6,9,15-tetrazatetracyclo[9.7.2.213,17.012,18]docosa-1(18),4,7,11,13(22),17(21),19-heptaene-2,10,14,16-tetrone?
The IUPAC name of 5,7-dihydroxy-3,6,9,15-tetrazatetracyclo[9.7.2.213,17.012,18]docosa-1(18),4,7,11,13(22),17(21),19-heptaene-2,10,14,16-tetrone (CID 54119999) is 5,7-dihydroxy-3,6,9,15-tetrazatetracyclo[9.7.2.213,17.012,18]docosa-1(18),4,7,11,13(22),17(21),19-heptaene-2,10,14,16-tetrone.
What is the SMILES notation for 5,7-dihydroxy-3,6,9,15-tetrazatetracyclo[9.7.2.213,17.012,18]docosa-1(18),4,7,11,13(22),17(21),19-heptaene-2,10,14,16-tetrone?
The canonical SMILES for 5,7-dihydroxy-3,6,9,15-tetrazatetracyclo[9.7.2.213,17.012,18]docosa-1(18),4,7,11,13(22),17(21),19-heptaene-2,10,14,16-tetrone is O=c1[nH]cc(O)[nH]c(O)c[nH]c(=O)c2ccc1c1c3ccc(c(=O)[nH]c3=O)c21.
What is the InChIKey of 5,7-dihydroxy-3,6,9,15-tetrazatetracyclo[9.7.2.213,17.012,18]docosa-1(18),4,7,11,13(22),17(21),19-heptaene-2,10,14,16-tetrone?
The InChIKey is NMZOOTMFDCMWHS-CBIKUMSCSA-N. The full InChI is InChI=1S/C18H12N4O6/c23-11-5-19-15(25)7-1-2-8(16(26)20-6-12(24)21-11)14-10-4-3-9(13(7)14)17(27)22-18(10)28/h1-6,21,23-24H,(H,19,25)(H,20,26)(H,22,27,28)/b11-5-,12-6-.
What are the key properties of 5,7-dihydroxy-3,6,9,15-tetrazatetracyclo[9.7.2.213,17.012,18]docosa-1(18),4,7,11,13(22),17(21),19-heptaene-2,10,14,16-tetrone?
5,7-dihydroxy-3,6,9,15-tetrazatetracyclo[9.7.2.213,17.012,18]docosa-1(18),4,7,11,13(22),17(21),19-heptaene-2,10,14,16-tetrone has a molecular weight of 380.32 g/mol, XLogP of 0.44, 0 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dihydroxy-3,6,9,15-tetrazatetracyclo[9.7.2.213,17.012,18]docosa-1(18),4,7,11,13(22),17(21),19-heptaene-2,10,14,16-tetrone is sourced from PubChem (CID 54119999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).