CID 58198245

C23H26N2O2 — CID 58198245

IUPAC—
SMILESCC1=NC2(C(=O)N1C)c1cc(C#CC3CC3)ccc1CC21CCC(O)CC1
InChIInChI=1S/C23H26N2O2/c1-15-24-23(21(27)25(15)2)20-13-17(6-5-16-3-4-16)7-8-18(20)14-22(23)11-9-19(26)10-12-22/h7-8,13,16,19,26H,3-4,9-12,14H2,1-2H3
InChIKeyJZUASGQKSDHGQY-UHFFFAOYSA-N
MW362.47 g/mol
LogP3.01
Rot. Bonds

About CID 58198245

CID 58198245 (PubChem CID 58198245) has the molecular formula C23H26N2O2 and a molecular weight of 362.47 g/mol.

Molecular Properties

Compound NameCID 58198245
PubChem CID58198245
Molecular FormulaC23H26N2O2
Molecular Weight362.47 g/mol
Exact Mass362.20
IUPAC Name—
SMILESCC1=NC2(C(=O)N1C)c1cc(C#CC3CC3)ccc1CC21CCC(O)CC1
InChIInChI=1S/C23H26N2O2/c1-15-24-23(21(27)25(15)2)20-13-17(6-5-16-3-4-16)7-8-18(20)14-22(23)11-9-19(26)10-12-22/h7-8,13,16,19,26H,3-4,9-12,14H2,1-2H3
InChIKeyJZUASGQKSDHGQY-UHFFFAOYSA-N
XLogP3.01
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 58198245?
The IUPAC name of CID 58198245 (CID 58198245) is not available.
What is the SMILES notation for CID 58198245?
The canonical SMILES for CID 58198245 is CC1=NC2(C(=O)N1C)c1cc(C#CC3CC3)ccc1CC21CCC(O)CC1.
What is the InChIKey of CID 58198245?
The InChIKey is JZUASGQKSDHGQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O2/c1-15-24-23(21(27)25(15)2)20-13-17(6-5-16-3-4-16)7-8-18(20)14-22(23)11-9-19(26)10-12-22/h7-8,13,16,19,26H,3-4,9-12,14H2,1-2H3.
What are the key properties of CID 58198245?
CID 58198245 has a molecular weight of 362.47 g/mol, XLogP of 3.01, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58198245 is sourced from PubChem (CID 58198245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).