10-[4-(1-hydroxy-3-oxobutan-2-yl)anilino]-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione

C27H22N2O4 — CID 70879875

IUPAC10-[4-(1-hydroxy-3-oxobutan-2-yl)anilino]-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione
SMILESCC(=O)C(CO)c1ccc(Nc2ccc3c4c(cc(=O)n3C)-c3ccccc3C(=O)c24)cc1
InChIInChI=1S/C27H22N2O4/c1-15(31)21(14-30)16-7-9-17(10-8-16)28-22-11-12-23-25-20(13-24(32)29(23)2)18-5-3-4-6-19(18)27(33)26(22)25/h3-13,21,28,30H,14H2,1-2H3
InChIKeyXCCSUPIBLGAECS-UHFFFAOYSA-N
MW438.48 g/mol
LogP4.16
Rot. Bonds5

About 10-[4-(1-hydroxy-3-oxobutan-2-yl)anilino]-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione

10-[4-(1-hydroxy-3-oxobutan-2-yl)anilino]-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione (PubChem CID 70879875) has the molecular formula C27H22N2O4 and a molecular weight of 438.48 g/mol. Its IUPAC name is 10-[4-(1-hydroxy-3-oxobutan-2-yl)anilino]-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione.

Molecular Properties

Compound Name10-[4-(1-hydroxy-3-oxobutan-2-yl)anilino]-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione
PubChem CID70879875
Molecular FormulaC27H22N2O4
Molecular Weight438.48 g/mol
Exact Mass438.16
IUPAC Name10-[4-(1-hydroxy-3-oxobutan-2-yl)anilino]-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione
SMILESCC(=O)C(CO)c1ccc(Nc2ccc3c4c(cc(=O)n3C)-c3ccccc3C(=O)c24)cc1
InChIInChI=1S/C27H22N2O4/c1-15(31)21(14-30)16-7-9-17(10-8-16)28-22-11-12-23-25-20(13-24(32)29(23)2)18-5-3-4-6-19(18)27(33)26(22)25/h3-13,21,28,30H,14H2,1-2H3
InChIKeyXCCSUPIBLGAECS-UHFFFAOYSA-N
XLogP4.16
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-[4-(1-hydroxy-3-oxobutan-2-yl)anilino]-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione?
The IUPAC name of 10-[4-(1-hydroxy-3-oxobutan-2-yl)anilino]-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione (CID 70879875) is 10-[4-(1-hydroxy-3-oxobutan-2-yl)anilino]-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione.
What is the SMILES notation for 10-[4-(1-hydroxy-3-oxobutan-2-yl)anilino]-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione?
The canonical SMILES for 10-[4-(1-hydroxy-3-oxobutan-2-yl)anilino]-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione is CC(=O)C(CO)c1ccc(Nc2ccc3c4c(cc(=O)n3C)-c3ccccc3C(=O)c24)cc1.
What is the InChIKey of 10-[4-(1-hydroxy-3-oxobutan-2-yl)anilino]-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione?
The InChIKey is XCCSUPIBLGAECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O4/c1-15(31)21(14-30)16-7-9-17(10-8-16)28-22-11-12-23-25-20(13-24(32)29(23)2)18-5-3-4-6-19(18)27(33)26(22)25/h3-13,21,28,30H,14H2,1-2H3.
What are the key properties of 10-[4-(1-hydroxy-3-oxobutan-2-yl)anilino]-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione?
10-[4-(1-hydroxy-3-oxobutan-2-yl)anilino]-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione has a molecular weight of 438.48 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-(1-hydroxy-3-oxobutan-2-yl)anilino]-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione is sourced from PubChem (CID 70879875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).