7,8-dihydroxy-16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(24),2(26),3,14,17,21(25),22-heptaen-13-one

C20H25N7O3 — CID 130473846

IUPAC7,8-dihydroxy-16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(24),2(26),3,14,17,21(25),22-heptaen-13-one
SMILESCn1cc2c(n1)C(=O)NCCCC(O)C(O)Cn1cc(cn1)-c1cccc(n1)CN2
InChIInChI=1S/C20H25N7O3/c1-26-11-16-19(25-26)20(30)21-7-3-6-17(28)18(29)12-27-10-13(8-23-27)15-5-2-4-14(24-15)9-22-16/h2,4-5,8,10-11,17-18,22,28-29H,3,6-7,9,12H2,1H3,(H,21,30)
InChIKeyYKWYWJGOKYODQQ-UHFFFAOYSA-N
MW411.47 g/mol
LogP0.54
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(24),2(26),3,14,17,21(25),22-heptaen-13-one

7,8-dihydroxy-16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(24),2(26),3,14,17,21(25),22-heptaen-13-one (PubChem CID 130473846) has the molecular formula C20H25N7O3 and a molecular weight of 411.47 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(24),2(26),3,14,17,21(25),22-heptaen-13-one.

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(24),2(26),3,14,17,21(25),22-heptaen-13-one
PubChem CID130473846
Molecular FormulaC20H25N7O3
Molecular Weight411.47 g/mol
Exact Mass411.20
IUPAC Name7,8-dihydroxy-16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(24),2(26),3,14,17,21(25),22-heptaen-13-one
SMILESCn1cc2c(n1)C(=O)NCCCC(O)C(O)Cn1cc(cn1)-c1cccc(n1)CN2
InChIInChI=1S/C20H25N7O3/c1-26-11-16-19(25-26)20(30)21-7-3-6-17(28)18(29)12-27-10-13(8-23-27)15-5-2-4-14(24-15)9-22-16/h2,4-5,8,10-11,17-18,22,28-29H,3,6-7,9,12H2,1H3,(H,21,30)
InChIKeyYKWYWJGOKYODQQ-UHFFFAOYSA-N
XLogP0.54
TPSA130.12 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 50.54
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(24),2(26),3,14,17,21(25),22-heptaen-13-one with MolForge

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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(24),2(26),3,14,17,21(25),22-heptaen-13-one?
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(24),2(26),3,14,17,21(25),22-heptaen-13-one (CID 130473846) is 7,8-dihydroxy-16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(24),2(26),3,14,17,21(25),22-heptaen-13-one.
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(24),2(26),3,14,17,21(25),22-heptaen-13-one?
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(24),2(26),3,14,17,21(25),22-heptaen-13-one is Cn1cc2c(n1)C(=O)NCCCC(O)C(O)Cn1cc(cn1)-c1cccc(n1)CN2.
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(24),2(26),3,14,17,21(25),22-heptaen-13-one?
The InChIKey is YKWYWJGOKYODQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7O3/c1-26-11-16-19(25-26)20(30)21-7-3-6-17(28)18(29)12-27-10-13(8-23-27)15-5-2-4-14(24-15)9-22-16/h2,4-5,8,10-11,17-18,22,28-29H,3,6-7,9,12H2,1H3,(H,21,30).
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(24),2(26),3,14,17,21(25),22-heptaen-13-one?
7,8-dihydroxy-16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(24),2(26),3,14,17,21(25),22-heptaen-13-one has a molecular weight of 411.47 g/mol, XLogP of 0.54, 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(24),2(26),3,14,17,21(25),22-heptaen-13-one is sourced from PubChem (CID 130473846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).