4-[[8-oxo-12-(4-oxopiperidin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoic acid

C26H19N3O5 — CID 5052527

IUPAC4-[[8-oxo-12-(4-oxopiperidin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoic acid
SMILESO=C1CCN(c2cc(Nc3ccc(C(=O)O)cc3)c3c4c(onc24)-c2ccccc2C3=O)CC1
InChIInChI=1S/C26H19N3O5/c30-16-9-11-29(12-10-16)20-13-19(27-15-7-5-14(6-8-15)26(32)33)21-22-23(20)28-34-25(22)18-4-2-1-3-17(18)24(21)31/h1-8,13,27H,9-12H2,(H,32,33)
InChIKeySKOKSYNLUCUEJA-UHFFFAOYSA-N
MW453.45 g/mol
LogP4.65
Rot. Bonds4

About 4-[[8-oxo-12-(4-oxopiperidin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoic acid

4-[[8-oxo-12-(4-oxopiperidin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoic acid (PubChem CID 5052527) has the molecular formula C26H19N3O5 and a molecular weight of 453.45 g/mol. Its IUPAC name is 4-[[8-oxo-12-(4-oxopiperidin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[8-oxo-12-(4-oxopiperidin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoic acid
PubChem CID5052527
Molecular FormulaC26H19N3O5
Molecular Weight453.45 g/mol
Exact Mass453.13
IUPAC Name4-[[8-oxo-12-(4-oxopiperidin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoic acid
SMILESO=C1CCN(c2cc(Nc3ccc(C(=O)O)cc3)c3c4c(onc24)-c2ccccc2C3=O)CC1
InChIInChI=1S/C26H19N3O5/c30-16-9-11-29(12-10-16)20-13-19(27-15-7-5-14(6-8-15)26(32)33)21-22-23(20)28-34-25(22)18-4-2-1-3-17(18)24(21)31/h1-8,13,27H,9-12H2,(H,32,33)
InChIKeySKOKSYNLUCUEJA-UHFFFAOYSA-N
XLogP4.65
TPSA112.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.45
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'quinone_B(5)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[8-oxo-12-(4-oxopiperidin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoic acid?
The IUPAC name of 4-[[8-oxo-12-(4-oxopiperidin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoic acid (CID 5052527) is 4-[[8-oxo-12-(4-oxopiperidin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[8-oxo-12-(4-oxopiperidin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoic acid?
The canonical SMILES for 4-[[8-oxo-12-(4-oxopiperidin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoic acid is O=C1CCN(c2cc(Nc3ccc(C(=O)O)cc3)c3c4c(onc24)-c2ccccc2C3=O)CC1.
What is the InChIKey of 4-[[8-oxo-12-(4-oxopiperidin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoic acid?
The InChIKey is SKOKSYNLUCUEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N3O5/c30-16-9-11-29(12-10-16)20-13-19(27-15-7-5-14(6-8-15)26(32)33)21-22-23(20)28-34-25(22)18-4-2-1-3-17(18)24(21)31/h1-8,13,27H,9-12H2,(H,32,33).
What are the key properties of 4-[[8-oxo-12-(4-oxopiperidin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoic acid?
4-[[8-oxo-12-(4-oxopiperidin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoic acid has a molecular weight of 453.45 g/mol, XLogP of 4.65, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[8-oxo-12-(4-oxopiperidin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoic acid is sourced from PubChem (CID 5052527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).