CID 58198357

C28H24N4O2 — CID 58198357

IUPAC—
SMILESCN1C(=O)C2(N=C1N)c1cc(-c3cccc(C#N)c3)ccc1OC21CCc2ccccc2CC1
InChIInChI=1S/C28H24N4O2/c1-32-25(33)28(31-26(32)30)23-16-22(21-8-4-5-18(15-21)17-29)9-10-24(23)34-27(28)13-11-19-6-2-3-7-20(19)12-14-27/h2-10,15-16H,11-14H2,1H3,(H2,30,31)
InChIKeyRPMOWVGUFCVRCE-UHFFFAOYSA-N
MW448.53 g/mol
LogP3.92
Rot. Bonds1

About CID 58198357

CID 58198357 (PubChem CID 58198357) has the molecular formula C28H24N4O2 and a molecular weight of 448.53 g/mol.

Molecular Properties

Compound NameCID 58198357
PubChem CID58198357
Molecular FormulaC28H24N4O2
Molecular Weight448.53 g/mol
Exact Mass448.19
IUPAC Name—
SMILESCN1C(=O)C2(N=C1N)c1cc(-c3cccc(C#N)c3)ccc1OC21CCc2ccccc2CC1
InChIInChI=1S/C28H24N4O2/c1-32-25(33)28(31-26(32)30)23-16-22(21-8-4-5-18(15-21)17-29)9-10-24(23)34-27(28)13-11-19-6-2-3-7-20(19)12-14-27/h2-10,15-16H,11-14H2,1H3,(H2,30,31)
InChIKeyRPMOWVGUFCVRCE-UHFFFAOYSA-N
XLogP3.92
TPSA91.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze CID 58198357 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 58198357?
The IUPAC name of CID 58198357 (CID 58198357) is not available.
What is the SMILES notation for CID 58198357?
The canonical SMILES for CID 58198357 is CN1C(=O)C2(N=C1N)c1cc(-c3cccc(C#N)c3)ccc1OC21CCc2ccccc2CC1.
What is the InChIKey of CID 58198357?
The InChIKey is RPMOWVGUFCVRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O2/c1-32-25(33)28(31-26(32)30)23-16-22(21-8-4-5-18(15-21)17-29)9-10-24(23)34-27(28)13-11-19-6-2-3-7-20(19)12-14-27/h2-10,15-16H,11-14H2,1H3,(H2,30,31).
What are the key properties of CID 58198357?
CID 58198357 has a molecular weight of 448.53 g/mol, XLogP of 3.92, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58198357 is sourced from PubChem (CID 58198357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).