CID 122186287

C26H21N3O3 — CID 122186287

IUPAC—
SMILESCN1C[C@@H](c2ccccc2)[C@@]2(N=C(c3ccccc3)OC2=O)[C@@]12C(=O)Nc1ccccc12
InChIInChI=1S/C26H21N3O3/c1-29-16-20(17-10-4-2-5-11-17)25(24(31)32-22(28-25)18-12-6-3-7-13-18)26(29)19-14-8-9-15-21(19)27-23(26)30/h2-15,20H,16H2,1H3,(H,27,30)/t20-,25-,26+/m0/s1
InChIKeyXHHJTOKCAJDEFH-YMSRPXOMSA-N
MW423.47 g/mol
LogP3.31
Rot. Bonds2

About CID 122186287

CID 122186287 (PubChem CID 122186287) has the molecular formula C26H21N3O3 and a molecular weight of 423.47 g/mol.

Molecular Properties

Compound NameCID 122186287
PubChem CID122186287
Molecular FormulaC26H21N3O3
Molecular Weight423.47 g/mol
Exact Mass423.16
IUPAC Name—
SMILESCN1C[C@@H](c2ccccc2)[C@@]2(N=C(c3ccccc3)OC2=O)[C@@]12C(=O)Nc1ccccc12
InChIInChI=1S/C26H21N3O3/c1-29-16-20(17-10-4-2-5-11-17)25(24(31)32-22(28-25)18-12-6-3-7-13-18)26(29)19-14-8-9-15-21(19)27-23(26)30/h2-15,20H,16H2,1H3,(H,27,30)/t20-,25-,26+/m0/s1
InChIKeyXHHJTOKCAJDEFH-YMSRPXOMSA-N
XLogP3.31
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze CID 122186287 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 CID 122186287?
The IUPAC name of CID 122186287 (CID 122186287) is not available.
What is the SMILES notation for CID 122186287?
The canonical SMILES for CID 122186287 is CN1C[C@@H](c2ccccc2)[C@@]2(N=C(c3ccccc3)OC2=O)[C@@]12C(=O)Nc1ccccc12.
What is the InChIKey of CID 122186287?
The InChIKey is XHHJTOKCAJDEFH-YMSRPXOMSA-N. The full InChI is InChI=1S/C26H21N3O3/c1-29-16-20(17-10-4-2-5-11-17)25(24(31)32-22(28-25)18-12-6-3-7-13-18)26(29)19-14-8-9-15-21(19)27-23(26)30/h2-15,20H,16H2,1H3,(H,27,30)/t20-,25-,26+/m0/s1.
What are the key properties of CID 122186287?
CID 122186287 has a molecular weight of 423.47 g/mol, XLogP of 3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 122186287 is sourced from PubChem (CID 122186287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).