CID 58196994

C23H26ClN3O3 — CID 58196994

IUPAC—
SMILESCOC1CCC2(CC1)Cc1ccc(Oc3ccc(Cl)cc3)cc1C21N=C(N)N(C)O1
InChIInChI=1S/C23H26ClN3O3/c1-27-21(25)26-23(30-27)20-13-19(29-18-7-4-16(24)5-8-18)6-3-15(20)14-22(23)11-9-17(28-2)10-12-22/h3-8,13,17H,9-12,14H2,1-2H3,(H2,25,26)
InChIKeyXLPXZQXOEIJBPP-UHFFFAOYSA-N
MW427.93 g/mol
LogP4.61
Rot. Bonds3

About CID 58196994

CID 58196994 (PubChem CID 58196994) has the molecular formula C23H26ClN3O3 and a molecular weight of 427.93 g/mol.

Molecular Properties

Compound NameCID 58196994
PubChem CID58196994
Molecular FormulaC23H26ClN3O3
Molecular Weight427.93 g/mol
Exact Mass427.17
IUPAC Name—
SMILESCOC1CCC2(CC1)Cc1ccc(Oc3ccc(Cl)cc3)cc1C21N=C(N)N(C)O1
InChIInChI=1S/C23H26ClN3O3/c1-27-21(25)26-23(30-27)20-13-19(29-18-7-4-16(24)5-8-18)6-3-15(20)14-22(23)11-9-17(28-2)10-12-22/h3-8,13,17H,9-12,14H2,1-2H3,(H2,25,26)
InChIKeyXLPXZQXOEIJBPP-UHFFFAOYSA-N
XLogP4.61
TPSA69.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.93
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of CID 58196994?
The IUPAC name of CID 58196994 (CID 58196994) is not available.
What is the SMILES notation for CID 58196994?
The canonical SMILES for CID 58196994 is COC1CCC2(CC1)Cc1ccc(Oc3ccc(Cl)cc3)cc1C21N=C(N)N(C)O1.
What is the InChIKey of CID 58196994?
The InChIKey is XLPXZQXOEIJBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O3/c1-27-21(25)26-23(30-27)20-13-19(29-18-7-4-16(24)5-8-18)6-3-15(20)14-22(23)11-9-17(28-2)10-12-22/h3-8,13,17H,9-12,14H2,1-2H3,(H2,25,26).
What are the key properties of CID 58196994?
CID 58196994 has a molecular weight of 427.93 g/mol, XLogP of 4.61, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58196994 is sourced from PubChem (CID 58196994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).