8,9-dihydroxy-16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione

C20H23N7O4 — CID 122472107

IUPAC8,9-dihydroxy-16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione
SMILESCn1cc2c(n1)C(=O)NCCC(O)C(O)CCn1cc(cn1)-c1cccc(n1)C(=O)N2
InChIInChI=1S/C20H23N7O4/c1-26-11-15-18(25-26)20(31)21-7-5-16(28)17(29)6-8-27-10-12(9-22-27)13-3-2-4-14(23-13)19(30)24-15/h2-4,9-11,16-17,28-29H,5-8H2,1H3,(H,21,31)(H,24,30)
InChIKeyQPEFRSUIXIWDNX-UHFFFAOYSA-N
MW425.45 g/mol
LogP0.18
Rot. Bonds

About 8,9-dihydroxy-16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione

8,9-dihydroxy-16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione (PubChem CID 122472107) has the molecular formula C20H23N7O4 and a molecular weight of 425.45 g/mol. Its IUPAC name is 8,9-dihydroxy-16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione.

Molecular Properties

Compound Name8,9-dihydroxy-16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione
PubChem CID122472107
Molecular FormulaC20H23N7O4
Molecular Weight425.45 g/mol
Exact Mass425.18
IUPAC Name8,9-dihydroxy-16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione
SMILESCn1cc2c(n1)C(=O)NCCC(O)C(O)CCn1cc(cn1)-c1cccc(n1)C(=O)N2
InChIInChI=1S/C20H23N7O4/c1-26-11-15-18(25-26)20(31)21-7-5-16(28)17(29)6-8-27-10-12(9-22-27)13-3-2-4-14(23-13)19(30)24-15/h2-4,9-11,16-17,28-29H,5-8H2,1H3,(H,21,31)(H,24,30)
InChIKeyQPEFRSUIXIWDNX-UHFFFAOYSA-N
XLogP0.18
TPSA147.19 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.45
LogP ≤ 50.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 8,9-dihydroxy-16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8,9-dihydroxy-16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione?
The IUPAC name of 8,9-dihydroxy-16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione (CID 122472107) is 8,9-dihydroxy-16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione.
What is the SMILES notation for 8,9-dihydroxy-16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione?
The canonical SMILES for 8,9-dihydroxy-16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione is Cn1cc2c(n1)C(=O)NCCC(O)C(O)CCn1cc(cn1)-c1cccc(n1)C(=O)N2.
What is the InChIKey of 8,9-dihydroxy-16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione?
The InChIKey is QPEFRSUIXIWDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O4/c1-26-11-15-18(25-26)20(31)21-7-5-16(28)17(29)6-8-27-10-12(9-22-27)13-3-2-4-14(23-13)19(30)24-15/h2-4,9-11,16-17,28-29H,5-8H2,1H3,(H,21,31)(H,24,30).
What are the key properties of 8,9-dihydroxy-16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione?
8,9-dihydroxy-16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione has a molecular weight of 425.45 g/mol, XLogP of 0.18, 0 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9-dihydroxy-16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione is sourced from PubChem (CID 122472107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).