2-[[12-(3,5-dimethylpiperidin-1-yl)-8-oxo-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

C28H25N3O4 — CID 3676137

IUPAC2-[[12-(3,5-dimethylpiperidin-1-yl)-8-oxo-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
SMILESCC1CC(C)CN(c2cc(Nc3ccccc3C(=O)O)c3c4c(onc24)-c2ccccc2C3=O)C1
InChIInChI=1S/C28H25N3O4/c1-15-11-16(2)14-31(13-15)22-12-21(29-20-10-6-5-9-19(20)28(33)34)23-24-25(22)30-35-27(24)18-8-4-3-7-17(18)26(23)32/h3-10,12,15-16,29H,11,13-14H2,1-2H3,(H,33,34)
InChIKeyHQQHYDSAYJUPSU-UHFFFAOYSA-N
MW467.53 g/mol
LogP5.96
Rot. Bonds4

About 2-[[12-(3,5-dimethylpiperidin-1-yl)-8-oxo-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

2-[[12-(3,5-dimethylpiperidin-1-yl)-8-oxo-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 3676137) has the molecular formula C28H25N3O4 and a molecular weight of 467.53 g/mol. Its IUPAC name is 2-[[12-(3,5-dimethylpiperidin-1-yl)-8-oxo-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 Name2-[[12-(3,5-dimethylpiperidin-1-yl)-8-oxo-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 CID3676137
Molecular FormulaC28H25N3O4
Molecular Weight467.53 g/mol
Exact Mass467.18
IUPAC Name2-[[12-(3,5-dimethylpiperidin-1-yl)-8-oxo-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
SMILESCC1CC(C)CN(c2cc(Nc3ccccc3C(=O)O)c3c4c(onc24)-c2ccccc2C3=O)C1
InChIInChI=1S/C28H25N3O4/c1-15-11-16(2)14-31(13-15)22-12-21(29-20-10-6-5-9-19(20)28(33)34)23-24-25(22)30-35-27(24)18-8-4-3-7-17(18)26(23)32/h3-10,12,15-16,29H,11,13-14H2,1-2H3,(H,33,34)
InChIKeyHQQHYDSAYJUPSU-UHFFFAOYSA-N
XLogP5.96
TPSA95.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.53
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-[[12-(3,5-dimethylpiperidin-1-yl)-8-oxo-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 2-[[12-(3,5-dimethylpiperidin-1-yl)-8-oxo-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 3676137) is 2-[[12-(3,5-dimethylpiperidin-1-yl)-8-oxo-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 2-[[12-(3,5-dimethylpiperidin-1-yl)-8-oxo-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 2-[[12-(3,5-dimethylpiperidin-1-yl)-8-oxo-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 CC1CC(C)CN(c2cc(Nc3ccccc3C(=O)O)c3c4c(onc24)-c2ccccc2C3=O)C1.
What is the InChIKey of 2-[[12-(3,5-dimethylpiperidin-1-yl)-8-oxo-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 HQQHYDSAYJUPSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O4/c1-15-11-16(2)14-31(13-15)22-12-21(29-20-10-6-5-9-19(20)28(33)34)23-24-25(22)30-35-27(24)18-8-4-3-7-17(18)26(23)32/h3-10,12,15-16,29H,11,13-14H2,1-2H3,(H,33,34).
What are the key properties of 2-[[12-(3,5-dimethylpiperidin-1-yl)-8-oxo-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?
2-[[12-(3,5-dimethylpiperidin-1-yl)-8-oxo-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 467.53 g/mol, XLogP of 5.96, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[12-(3,5-dimethylpiperidin-1-yl)-8-oxo-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 3676137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).