3-[[12-(2-methylpiperidin-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

C27H23N3O4 — CID 3281697

IUPAC3-[[12-(2-methylpiperidin-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
SMILESCC1CCCCN1c1cc(Nc2cccc(C(=O)O)c2)c2c3c(onc13)-c1ccccc1C2=O
InChIInChI=1S/C27H23N3O4/c1-15-7-4-5-12-30(15)21-14-20(28-17-9-6-8-16(13-17)27(32)33)22-23-24(21)29-34-26(23)19-11-3-2-10-18(19)25(22)31/h2-3,6,8-11,13-15,28H,4-5,7,12H2,1H3,(H,32,33)
InChIKeyFCGAQHSMQNWTOD-UHFFFAOYSA-N
MW453.50 g/mol
LogP5.86
Rot. Bonds4

About 3-[[12-(2-methylpiperidin-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

3-[[12-(2-methylpiperidin-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 3281697) has the molecular formula C27H23N3O4 and a molecular weight of 453.50 g/mol. Its IUPAC name is 3-[[12-(2-methylpiperidin-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 Name3-[[12-(2-methylpiperidin-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 CID3281697
Molecular FormulaC27H23N3O4
Molecular Weight453.50 g/mol
Exact Mass453.17
IUPAC Name3-[[12-(2-methylpiperidin-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
SMILESCC1CCCCN1c1cc(Nc2cccc(C(=O)O)c2)c2c3c(onc13)-c1ccccc1C2=O
InChIInChI=1S/C27H23N3O4/c1-15-7-4-5-12-30(15)21-14-20(28-17-9-6-8-16(13-17)27(32)33)22-23-24(21)29-34-26(23)19-11-3-2-10-18(19)25(22)31/h2-3,6,8-11,13-15,28H,4-5,7,12H2,1H3,(H,32,33)
InChIKeyFCGAQHSMQNWTOD-UHFFFAOYSA-N
XLogP5.86
TPSA95.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.50
LogP ≤ 55.86
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 3-[[12-(2-methylpiperidin-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 3-[[12-(2-methylpiperidin-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 3281697) is 3-[[12-(2-methylpiperidin-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 3-[[12-(2-methylpiperidin-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 3-[[12-(2-methylpiperidin-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 CC1CCCCN1c1cc(Nc2cccc(C(=O)O)c2)c2c3c(onc13)-c1ccccc1C2=O.
What is the InChIKey of 3-[[12-(2-methylpiperidin-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 FCGAQHSMQNWTOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O4/c1-15-7-4-5-12-30(15)21-14-20(28-17-9-6-8-16(13-17)27(32)33)22-23-24(21)29-34-26(23)19-11-3-2-10-18(19)25(22)31/h2-3,6,8-11,13-15,28H,4-5,7,12H2,1H3,(H,32,33).
What are the key properties of 3-[[12-(2-methylpiperidin-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?
3-[[12-(2-methylpiperidin-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 453.50 g/mol, XLogP of 5.86, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[12-(2-methylpiperidin-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 3281697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).