7,8-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 122472105

IUPAC7,8-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)NCCCC(O)C(O)Cn1cc(cn1)-c1cccc(n1)C(=O)N2
InChIInChI=1S/C20H23N7O4/c1-26-10-15-18(25-26)20(31)21-7-3-6-16(28)17(29)11-27-9-12(8-22-27)13-4-2-5-14(23-13)19(30)24-15/h2,4-5,8-10,16-17,28-29H,3,6-7,11H2,1H3,(H,21,31)(H,24,30)
InChIKeyAOMLTNPOZVEKEN-UHFFFAOYSA-N
MW425.45 g/mol
LogP0.18
Rot. Bonds

About 7,8-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

7,8-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 122472105) has the molecular formula C20H23N7O4 and a molecular weight of 425.45 g/mol. Its IUPAC name is 7,8-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 Name7,8-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 CID122472105
Molecular FormulaC20H23N7O4
Molecular Weight425.45 g/mol
Exact Mass425.18
IUPAC Name7,8-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)NCCCC(O)C(O)Cn1cc(cn1)-c1cccc(n1)C(=O)N2
InChIInChI=1S/C20H23N7O4/c1-26-10-15-18(25-26)20(31)21-7-3-6-16(28)17(29)11-27-9-12(8-22-27)13-4-2-5-14(23-13)19(30)24-15/h2,4-5,8-10,16-17,28-29H,3,6-7,11H2,1H3,(H,21,31)(H,24,30)
InChIKeyAOMLTNPOZVEKEN-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 7,8-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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Related Compounds

Jak-IN-3
CID 68291755
N-(3-carbamoyl-1-methylpyrazol-4-yl)-6-(1-methylpyrazol-4-yl)pyridine-2-carboxamide
CID 73442848
PF-06764427, >=98% (Hplc)
CID 124203829
N-[(3R,4S)-3-hydroxyoxan-4-yl]-1-[(4-pyrazol-1-ylphenyl)methyl]pyrrolo[3,2-b]pyridine-3-carboxamide
CID 127038324
US9586948, Example 12
CID 117871750
US9586948, Example 46
CID 117872315
1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]pyrrolo[3,2-b]pyridine-3-carboxamide
CID 117937644
1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]pyrazolo[4,3-b]pyridine-3-carboxamide
CID 117937675
1-(4-(1H-Pyrazol-1-yl)benzyl)-N-((1S,2S)-2-hydroxycyclohexyl)-1H-pyrrolo[3,2-b]pyridine-3-carboxamide
CID 117973690
US10072005, Example 57
CID 117973700
N-[(1S,2S)-2-hydroxycyclohexyl]-5-methyl-4-[(4-pyrazol-1-ylphenyl)methyl]pyridine-2-carboxamide
CID 118663151
N-[(3R,4S)-3-hydroxyoxan-4-yl]-5-methyl-4-[(4-pyrazol-1-ylphenyl)methyl]pyridine-2-carboxamide
CID 118663182

Frequently Asked Questions

What is the IUPAC name of 7,8-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 7,8-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 122472105) is 7,8-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 7,8-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 7,8-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)NCCCC(O)C(O)Cn1cc(cn1)-c1cccc(n1)C(=O)N2.
What is the InChIKey of 7,8-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 AOMLTNPOZVEKEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O4/c1-26-10-15-18(25-26)20(31)21-7-3-6-16(28)17(29)11-27-9-12(8-22-27)13-4-2-5-14(23-13)19(30)24-15/h2,4-5,8-10,16-17,28-29H,3,6-7,11H2,1H3,(H,21,31)(H,24,30).
What are the key properties of 7,8-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?
7,8-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 7,8-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 122472105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).