CID 46854718

C23H23N3O4 — CID 46854718

IUPAC—
SMILESCOc1ccc([C@H]2CN(C)[C@@]3(C(=O)Nc4ccccc43)[C@@]23CC(=O)N(C)C3=O)cc1
InChIInChI=1S/C23H23N3O4/c1-25-13-17(14-8-10-15(30-3)11-9-14)22(12-19(27)26(2)21(22)29)23(25)16-6-4-5-7-18(16)24-20(23)28/h4-11,17H,12-13H2,1-3H3,(H,24,28)/t17-,22+,23+/m1/s1
InChIKeyKJPJYUPBSZQLAB-VSDWSMLSSA-N
MW405.45 g/mol
LogP1.95
Rot. Bonds2

About CID 46854718

CID 46854718 (PubChem CID 46854718) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol.

Molecular Properties

Compound NameCID 46854718
PubChem CID46854718
Molecular FormulaC23H23N3O4
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC Name—
SMILESCOc1ccc([C@H]2CN(C)[C@@]3(C(=O)Nc4ccccc43)[C@@]23CC(=O)N(C)C3=O)cc1
InChIInChI=1S/C23H23N3O4/c1-25-13-17(14-8-10-15(30-3)11-9-14)22(12-19(27)26(2)21(22)29)23(25)16-6-4-5-7-18(16)24-20(23)28/h4-11,17H,12-13H2,1-3H3,(H,24,28)/t17-,22+,23+/m1/s1
InChIKeyKJPJYUPBSZQLAB-VSDWSMLSSA-N
XLogP1.95
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze CID 46854718 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 46854718?
The IUPAC name of CID 46854718 (CID 46854718) is not available.
What is the SMILES notation for CID 46854718?
The canonical SMILES for CID 46854718 is COc1ccc([C@H]2CN(C)[C@@]3(C(=O)Nc4ccccc43)[C@@]23CC(=O)N(C)C3=O)cc1.
What is the InChIKey of CID 46854718?
The InChIKey is KJPJYUPBSZQLAB-VSDWSMLSSA-N. The full InChI is InChI=1S/C23H23N3O4/c1-25-13-17(14-8-10-15(30-3)11-9-14)22(12-19(27)26(2)21(22)29)23(25)16-6-4-5-7-18(16)24-20(23)28/h4-11,17H,12-13H2,1-3H3,(H,24,28)/t17-,22+,23+/m1/s1.
What are the key properties of CID 46854718?
CID 46854718 has a molecular weight of 405.45 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 46854718 is sourced from PubChem (CID 46854718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).