6-hydroxy-22-methyl-10,14,22-triazapentacyclo[12.8.0.02,10.04,9.016,21]docosa-2,4(9),5,7,16,18,20-heptaen-15-one

C20H19N3O2 — CID 86342551

IUPAC6-hydroxy-22-methyl-10,14,22-triazapentacyclo[12.8.0.02,10.04,9.016,21]docosa-2,4(9),5,7,16,18,20-heptaen-15-one
SMILESCN1c2ccccc2C(=O)N2CCCn3c(cc4cc(O)ccc43)C21
InChIInChI=1S/C20H19N3O2/c1-21-17-6-3-2-5-15(17)20(25)23-10-4-9-22-16-8-7-14(24)11-13(16)12-18(22)19(21)23/h2-3,5-8,11-12,19,24H,4,9-10H2,1H3
InChIKeyHPYFSGCRQYKLIY-UHFFFAOYSA-N
MW333.39 g/mol
LogP3.34
Rot. Bonds

About 6-hydroxy-22-methyl-10,14,22-triazapentacyclo[12.8.0.02,10.04,9.016,21]docosa-2,4(9),5,7,16,18,20-heptaen-15-one

6-hydroxy-22-methyl-10,14,22-triazapentacyclo[12.8.0.02,10.04,9.016,21]docosa-2,4(9),5,7,16,18,20-heptaen-15-one (PubChem CID 86342551) has the molecular formula C20H19N3O2 and a molecular weight of 333.39 g/mol. Its IUPAC name is 6-hydroxy-22-methyl-10,14,22-triazapentacyclo[12.8.0.02,10.04,9.016,21]docosa-2,4(9),5,7,16,18,20-heptaen-15-one.

Molecular Properties

Compound Name6-hydroxy-22-methyl-10,14,22-triazapentacyclo[12.8.0.02,10.04,9.016,21]docosa-2,4(9),5,7,16,18,20-heptaen-15-one
PubChem CID86342551
Molecular FormulaC20H19N3O2
Molecular Weight333.39 g/mol
Exact Mass333.15
IUPAC Name6-hydroxy-22-methyl-10,14,22-triazapentacyclo[12.8.0.02,10.04,9.016,21]docosa-2,4(9),5,7,16,18,20-heptaen-15-one
SMILESCN1c2ccccc2C(=O)N2CCCn3c(cc4cc(O)ccc43)C21
InChIInChI=1S/C20H19N3O2/c1-21-17-6-3-2-5-15(17)20(25)23-10-4-9-22-16-8-7-14(24)11-13(16)12-18(22)19(21)23/h2-3,5-8,11-12,19,24H,4,9-10H2,1H3
InChIKeyHPYFSGCRQYKLIY-UHFFFAOYSA-N
XLogP3.34
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-hydroxy-22-methyl-10,14,22-triazapentacyclo[12.8.0.02,10.04,9.016,21]docosa-2,4(9),5,7,16,18,20-heptaen-15-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-22-methyl-10,14,22-triazapentacyclo[12.8.0.02,10.04,9.016,21]docosa-2,4(9),5,7,16,18,20-heptaen-15-one?
The IUPAC name of 6-hydroxy-22-methyl-10,14,22-triazapentacyclo[12.8.0.02,10.04,9.016,21]docosa-2,4(9),5,7,16,18,20-heptaen-15-one (CID 86342551) is 6-hydroxy-22-methyl-10,14,22-triazapentacyclo[12.8.0.02,10.04,9.016,21]docosa-2,4(9),5,7,16,18,20-heptaen-15-one.
What is the SMILES notation for 6-hydroxy-22-methyl-10,14,22-triazapentacyclo[12.8.0.02,10.04,9.016,21]docosa-2,4(9),5,7,16,18,20-heptaen-15-one?
The canonical SMILES for 6-hydroxy-22-methyl-10,14,22-triazapentacyclo[12.8.0.02,10.04,9.016,21]docosa-2,4(9),5,7,16,18,20-heptaen-15-one is CN1c2ccccc2C(=O)N2CCCn3c(cc4cc(O)ccc43)C21.
What is the InChIKey of 6-hydroxy-22-methyl-10,14,22-triazapentacyclo[12.8.0.02,10.04,9.016,21]docosa-2,4(9),5,7,16,18,20-heptaen-15-one?
The InChIKey is HPYFSGCRQYKLIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2/c1-21-17-6-3-2-5-15(17)20(25)23-10-4-9-22-16-8-7-14(24)11-13(16)12-18(22)19(21)23/h2-3,5-8,11-12,19,24H,4,9-10H2,1H3.
What are the key properties of 6-hydroxy-22-methyl-10,14,22-triazapentacyclo[12.8.0.02,10.04,9.016,21]docosa-2,4(9),5,7,16,18,20-heptaen-15-one?
6-hydroxy-22-methyl-10,14,22-triazapentacyclo[12.8.0.02,10.04,9.016,21]docosa-2,4(9),5,7,16,18,20-heptaen-15-one has a molecular weight of 333.39 g/mol, XLogP of 3.34, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-22-methyl-10,14,22-triazapentacyclo[12.8.0.02,10.04,9.016,21]docosa-2,4(9),5,7,16,18,20-heptaen-15-one is sourced from PubChem (CID 86342551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).