CID 91574227

C23H23ClN4O3 — CID 91574227

IUPAC—
SMILESCN1C(N)=NC2(CC3(CCCOC3)Oc3ccc(-c4cc(Cl)cc(C#N)c4)cc32)C1O
InChIInChI=1S/C23H23ClN4O3/c1-28-20(29)23(27-21(28)26)12-22(5-2-6-30-13-22)31-19-4-3-15(10-18(19)23)16-7-14(11-25)8-17(24)9-16/h3-4,7-10,20,29H,2,5-6,12-13H2,1H3,(H2,26,27)
InChIKeyFJRUERFANSVLMZ-UHFFFAOYSA-N
MW438.92 g/mol
LogP2.98
Rot. Bonds1

About CID 91574227

CID 91574227 (PubChem CID 91574227) has the molecular formula C23H23ClN4O3 and a molecular weight of 438.92 g/mol.

Molecular Properties

Compound NameCID 91574227
PubChem CID91574227
Molecular FormulaC23H23ClN4O3
Molecular Weight438.92 g/mol
Exact Mass438.15
IUPAC Name—
SMILESCN1C(N)=NC2(CC3(CCCOC3)Oc3ccc(-c4cc(Cl)cc(C#N)c4)cc32)C1O
InChIInChI=1S/C23H23ClN4O3/c1-28-20(29)23(27-21(28)26)12-22(5-2-6-30-13-22)31-19-4-3-15(10-18(19)23)16-7-14(11-25)8-17(24)9-16/h3-4,7-10,20,29H,2,5-6,12-13H2,1H3,(H2,26,27)
InChIKeyFJRUERFANSVLMZ-UHFFFAOYSA-N
XLogP2.98
TPSA104.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.92
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze CID 91574227 with MolForge

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

Launch Full Analysis

Related Compounds

CID 58424026
CID 58424026
CID 91212084
CID 91212084
CID 158005234
CID 158005234
CID 58424819
CID 58424819
CID 71077829
CID 71077829
3-(2'-amino-6-hydroxyspiro[5,6,7,8,8a,10a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-yl)-5-chlorobenzonitrile
CID 77436631
CID 91091141
CID 91091141
CID 58424474
CID 58424474
CID 71077828
CID 71077828
US8865911, 46b Isomer 2
CID 57386154
CID 58424406
CID 58424406
CID 159743244
CID 159743244

Frequently Asked Questions

What is the IUPAC name of CID 91574227?
The IUPAC name of CID 91574227 (CID 91574227) is not available.
What is the SMILES notation for CID 91574227?
The canonical SMILES for CID 91574227 is CN1C(N)=NC2(CC3(CCCOC3)Oc3ccc(-c4cc(Cl)cc(C#N)c4)cc32)C1O.
What is the InChIKey of CID 91574227?
The InChIKey is FJRUERFANSVLMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O3/c1-28-20(29)23(27-21(28)26)12-22(5-2-6-30-13-22)31-19-4-3-15(10-18(19)23)16-7-14(11-25)8-17(24)9-16/h3-4,7-10,20,29H,2,5-6,12-13H2,1H3,(H2,26,27).
What are the key properties of CID 91574227?
CID 91574227 has a molecular weight of 438.92 g/mol, XLogP of 2.98, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91574227 is sourced from PubChem (CID 91574227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).