CID 58197853

C22H25N3O2 — CID 58197853

IUPAC—
SMILESCOC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1C21N=C(N)NC1=O
InChIInChI=1S/C22H25N3O2/c1-27-17-8-10-21(11-9-17)13-16-7-6-15(5-4-14-2-3-14)12-18(16)22(21)19(26)24-20(23)25-22/h6-7,12,14,17H,2-3,8-11,13H2,1H3,(H3,23,24,25,26)
InChIKeyCCULSGKAHLHGMO-UHFFFAOYSA-N
MW363.46 g/mol
LogP2.22
Rot. Bonds1

About CID 58197853

CID 58197853 (PubChem CID 58197853) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol.

Molecular Properties

Compound NameCID 58197853
PubChem CID58197853
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name—
SMILESCOC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1C21N=C(N)NC1=O
InChIInChI=1S/C22H25N3O2/c1-27-17-8-10-21(11-9-17)13-16-7-6-15(5-4-14-2-3-14)12-18(16)22(21)19(26)24-20(23)25-22/h6-7,12,14,17H,2-3,8-11,13H2,1H3,(H3,23,24,25,26)
InChIKeyCCULSGKAHLHGMO-UHFFFAOYSA-N
XLogP2.22
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 58197853?
The IUPAC name of CID 58197853 (CID 58197853) is not available.
What is the SMILES notation for CID 58197853?
The canonical SMILES for CID 58197853 is COC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1C21N=C(N)NC1=O.
What is the InChIKey of CID 58197853?
The InChIKey is CCULSGKAHLHGMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-27-17-8-10-21(11-9-17)13-16-7-6-15(5-4-14-2-3-14)12-18(16)22(21)19(26)24-20(23)25-22/h6-7,12,14,17H,2-3,8-11,13H2,1H3,(H3,23,24,25,26).
What are the key properties of CID 58197853?
CID 58197853 has a molecular weight of 363.46 g/mol, XLogP of 2.22, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58197853 is sourced from PubChem (CID 58197853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).