4-acetamido-1-[4-(3-amino-6-iminoxanthen-9-yl)-3-carboxybenzoyl]piperidine-4-carboxylic acid

C29H26N4O7 — CID 20758511

IUPAC4-acetamido-1-[4-(3-amino-6-iminoxanthen-9-yl)-3-carboxybenzoyl]piperidine-4-carboxylic acid
SMILES[H]/N=c1\ccc2c(-c3ccc(C(=O)N4CCC(NC(C)=O)(C(=O)O)CC4)cc3C(=O)O)c3ccc(N)cc3oc-2c1
InChIInChI=1S/C29H26N4O7/c1-15(34)32-29(28(38)39)8-10-33(11-9-29)26(35)16-2-5-19(22(12-16)27(36)37)25-20-6-3-17(30)13-23(20)40-24-14-18(31)4-7-21(24)25/h2-7,12-14,30H,8-11,31H2,1H3,(H,32,34)(H,36,37)(H,38,39)/b30-17+
InChIKeyJMMHYPIFXLMAQD-OCSSWDANSA-N
MW542.55 g/mol
LogP3.16
Rot. Bonds5

About 4-acetamido-1-[4-(3-amino-6-iminoxanthen-9-yl)-3-carboxybenzoyl]piperidine-4-carboxylic acid

4-acetamido-1-[4-(3-amino-6-iminoxanthen-9-yl)-3-carboxybenzoyl]piperidine-4-carboxylic acid (PubChem CID 20758511) has the molecular formula C29H26N4O7 and a molecular weight of 542.55 g/mol. Its IUPAC name is 4-acetamido-1-[4-(3-amino-6-iminoxanthen-9-yl)-3-carboxybenzoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-acetamido-1-[4-(3-amino-6-iminoxanthen-9-yl)-3-carboxybenzoyl]piperidine-4-carboxylic acid
PubChem CID20758511
Molecular FormulaC29H26N4O7
Molecular Weight542.55 g/mol
Exact Mass542.18
IUPAC Name4-acetamido-1-[4-(3-amino-6-iminoxanthen-9-yl)-3-carboxybenzoyl]piperidine-4-carboxylic acid
SMILES[H]/N=c1\ccc2c(-c3ccc(C(=O)N4CCC(NC(C)=O)(C(=O)O)CC4)cc3C(=O)O)c3ccc(N)cc3oc-2c1
InChIInChI=1S/C29H26N4O7/c1-15(34)32-29(28(38)39)8-10-33(11-9-29)26(35)16-2-5-19(22(12-16)27(36)37)25-20-6-3-17(30)13-23(20)40-24-14-18(31)4-7-21(24)25/h2-7,12-14,30H,8-11,31H2,1H3,(H,32,34)(H,36,37)(H,38,39)/b30-17+
InChIKeyJMMHYPIFXLMAQD-OCSSWDANSA-N
XLogP3.16
TPSA187.02 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.55
LogP ≤ 53.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 4-acetamido-1-[4-(3-amino-6-iminoxanthen-9-yl)-3-carboxybenzoyl]piperidine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-1-[4-(3-amino-6-iminoxanthen-9-yl)-3-carboxybenzoyl]piperidine-4-carboxylic acid?
The IUPAC name of 4-acetamido-1-[4-(3-amino-6-iminoxanthen-9-yl)-3-carboxybenzoyl]piperidine-4-carboxylic acid (CID 20758511) is 4-acetamido-1-[4-(3-amino-6-iminoxanthen-9-yl)-3-carboxybenzoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 4-acetamido-1-[4-(3-amino-6-iminoxanthen-9-yl)-3-carboxybenzoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 4-acetamido-1-[4-(3-amino-6-iminoxanthen-9-yl)-3-carboxybenzoyl]piperidine-4-carboxylic acid is [H]/N=c1\ccc2c(-c3ccc(C(=O)N4CCC(NC(C)=O)(C(=O)O)CC4)cc3C(=O)O)c3ccc(N)cc3oc-2c1.
What is the InChIKey of 4-acetamido-1-[4-(3-amino-6-iminoxanthen-9-yl)-3-carboxybenzoyl]piperidine-4-carboxylic acid?
The InChIKey is JMMHYPIFXLMAQD-OCSSWDANSA-N. The full InChI is InChI=1S/C29H26N4O7/c1-15(34)32-29(28(38)39)8-10-33(11-9-29)26(35)16-2-5-19(22(12-16)27(36)37)25-20-6-3-17(30)13-23(20)40-24-14-18(31)4-7-21(24)25/h2-7,12-14,30H,8-11,31H2,1H3,(H,32,34)(H,36,37)(H,38,39)/b30-17+.
What are the key properties of 4-acetamido-1-[4-(3-amino-6-iminoxanthen-9-yl)-3-carboxybenzoyl]piperidine-4-carboxylic acid?
4-acetamido-1-[4-(3-amino-6-iminoxanthen-9-yl)-3-carboxybenzoyl]piperidine-4-carboxylic acid has a molecular weight of 542.55 g/mol, XLogP of 3.16, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-1-[4-(3-amino-6-iminoxanthen-9-yl)-3-carboxybenzoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 20758511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).