CID 58197231

C23H24N4O3 — CID 58197231

IUPAC—
SMILESCOC1CCC2(CC1)Oc1ccc(-c3cccc(C#N)c3)cc1C21N=C(N)N(C)O1
InChIInChI=1S/C23H24N4O3/c1-27-21(25)26-23(30-27)19-13-17(16-5-3-4-15(12-16)14-24)6-7-20(19)29-22(23)10-8-18(28-2)9-11-22/h3-7,12-13,18H,8-11H2,1-2H3,(H2,25,26)
InChIKeyRKWNRQFUFJRELN-UHFFFAOYSA-N
MW404.47 g/mol
LogP3.29
Rot. Bonds2

About CID 58197231

CID 58197231 (PubChem CID 58197231) has the molecular formula C23H24N4O3 and a molecular weight of 404.47 g/mol.

Molecular Properties

Compound NameCID 58197231
PubChem CID58197231
Molecular FormulaC23H24N4O3
Molecular Weight404.47 g/mol
Exact Mass404.18
IUPAC Name—
SMILESCOC1CCC2(CC1)Oc1ccc(-c3cccc(C#N)c3)cc1C21N=C(N)N(C)O1
InChIInChI=1S/C23H24N4O3/c1-27-21(25)26-23(30-27)19-13-17(16-5-3-4-15(12-16)14-24)6-7-20(19)29-22(23)10-8-18(28-2)9-11-22/h3-7,12-13,18H,8-11H2,1-2H3,(H2,25,26)
InChIKeyRKWNRQFUFJRELN-UHFFFAOYSA-N
XLogP3.29
TPSA93.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of CID 58197231?
The IUPAC name of CID 58197231 (CID 58197231) is not available.
What is the SMILES notation for CID 58197231?
The canonical SMILES for CID 58197231 is COC1CCC2(CC1)Oc1ccc(-c3cccc(C#N)c3)cc1C21N=C(N)N(C)O1.
What is the InChIKey of CID 58197231?
The InChIKey is RKWNRQFUFJRELN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3/c1-27-21(25)26-23(30-27)19-13-17(16-5-3-4-15(12-16)14-24)6-7-20(19)29-22(23)10-8-18(28-2)9-11-22/h3-7,12-13,18H,8-11H2,1-2H3,(H2,25,26).
What are the key properties of CID 58197231?
CID 58197231 has a molecular weight of 404.47 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58197231 is sourced from PubChem (CID 58197231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).