4-[(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15,17,19-heptaen-7-yl)oxy]-4-oxobutanoic acid

C23H21N3O5 — CID 164621620

IUPAC4-[(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15,17,19-heptaen-7-yl)oxy]-4-oxobutanoic acid
SMILESCN1c2ccccc2C(=O)N2CCc3c([nH]c4ccc(OC(=O)CCC(=O)O)cc34)C21
InChIInChI=1S/C23H21N3O5/c1-25-18-5-3-2-4-15(18)23(30)26-11-10-14-16-12-13(31-20(29)9-8-19(27)28)6-7-17(16)24-21(14)22(25)26/h2-7,12,22,24H,8-11H2,1H3,(H,27,28)
InChIKeyOTVAHWDOYJEMCZ-UHFFFAOYSA-N
MW419.44 g/mol
LogP3.09
Rot. Bonds4

About 4-[(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15,17,19-heptaen-7-yl)oxy]-4-oxobutanoic acid

4-[(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15,17,19-heptaen-7-yl)oxy]-4-oxobutanoic acid (PubChem CID 164621620) has the molecular formula C23H21N3O5 and a molecular weight of 419.44 g/mol. Its IUPAC name is 4-[(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15,17,19-heptaen-7-yl)oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15,17,19-heptaen-7-yl)oxy]-4-oxobutanoic acid
PubChem CID164621620
Molecular FormulaC23H21N3O5
Molecular Weight419.44 g/mol
Exact Mass419.15
IUPAC Name4-[(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15,17,19-heptaen-7-yl)oxy]-4-oxobutanoic acid
SMILESCN1c2ccccc2C(=O)N2CCc3c([nH]c4ccc(OC(=O)CCC(=O)O)cc34)C21
InChIInChI=1S/C23H21N3O5/c1-25-18-5-3-2-4-15(18)23(30)26-11-10-14-16-12-13(31-20(29)9-8-19(27)28)6-7-17(16)24-21(14)22(25)26/h2-7,12,22,24H,8-11H2,1H3,(H,27,28)
InChIKeyOTVAHWDOYJEMCZ-UHFFFAOYSA-N
XLogP3.09
TPSA102.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15,17,19-heptaen-7-yl)oxy]-4-oxobutanoic acid?
The IUPAC name of 4-[(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15,17,19-heptaen-7-yl)oxy]-4-oxobutanoic acid (CID 164621620) is 4-[(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15,17,19-heptaen-7-yl)oxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15,17,19-heptaen-7-yl)oxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15,17,19-heptaen-7-yl)oxy]-4-oxobutanoic acid is CN1c2ccccc2C(=O)N2CCc3c([nH]c4ccc(OC(=O)CCC(=O)O)cc34)C21.
What is the InChIKey of 4-[(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15,17,19-heptaen-7-yl)oxy]-4-oxobutanoic acid?
The InChIKey is OTVAHWDOYJEMCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O5/c1-25-18-5-3-2-4-15(18)23(30)26-11-10-14-16-12-13(31-20(29)9-8-19(27)28)6-7-17(16)24-21(14)22(25)26/h2-7,12,22,24H,8-11H2,1H3,(H,27,28).
What are the key properties of 4-[(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15,17,19-heptaen-7-yl)oxy]-4-oxobutanoic acid?
4-[(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15,17,19-heptaen-7-yl)oxy]-4-oxobutanoic acid has a molecular weight of 419.44 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15,17,19-heptaen-7-yl)oxy]-4-oxobutanoic acid is sourced from PubChem (CID 164621620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).