CID 59558654

C28H28N4O3 — CID 59558654

IUPAC—
SMILESO=C1NC2(CC2)C2(CC2)c2[nH]c3c(c21)CCc1cnc(-c2ccc(OC4CCOCC4)nc2)cc1-3
InChIInChI=1S/C28H28N4O3/c33-26-23-19-3-1-16-14-29-21(17-2-4-22(30-15-17)35-18-5-11-34-12-6-18)13-20(16)24(19)31-25(23)27(7-8-27)28(32-26)9-10-28/h2,4,13-15,18,31H,1,3,5-12H2,(H,32,33)
InChIKeyUEWWSALDTOFLES-UHFFFAOYSA-N
MW468.56 g/mol
LogP4.10
Rot. Bonds3

About CID 59558654

CID 59558654 (PubChem CID 59558654) has the molecular formula C28H28N4O3 and a molecular weight of 468.56 g/mol.

Molecular Properties

Compound NameCID 59558654
PubChem CID59558654
Molecular FormulaC28H28N4O3
Molecular Weight468.56 g/mol
Exact Mass468.22
IUPAC Name—
SMILESO=C1NC2(CC2)C2(CC2)c2[nH]c3c(c21)CCc1cnc(-c2ccc(OC4CCOCC4)nc2)cc1-3
InChIInChI=1S/C28H28N4O3/c33-26-23-19-3-1-16-14-29-21(17-2-4-22(30-15-17)35-18-5-11-34-12-6-18)13-20(16)24(19)31-25(23)27(7-8-27)28(32-26)9-10-28/h2,4,13-15,18,31H,1,3,5-12H2,(H,32,33)
InChIKeyUEWWSALDTOFLES-UHFFFAOYSA-N
XLogP4.10
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of CID 59558654?
The IUPAC name of CID 59558654 (CID 59558654) is not available.
What is the SMILES notation for CID 59558654?
The canonical SMILES for CID 59558654 is O=C1NC2(CC2)C2(CC2)c2[nH]c3c(c21)CCc1cnc(-c2ccc(OC4CCOCC4)nc2)cc1-3.
What is the InChIKey of CID 59558654?
The InChIKey is UEWWSALDTOFLES-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O3/c33-26-23-19-3-1-16-14-29-21(17-2-4-22(30-15-17)35-18-5-11-34-12-6-18)13-20(16)24(19)31-25(23)27(7-8-27)28(32-26)9-10-28/h2,4,13-15,18,31H,1,3,5-12H2,(H,32,33).
What are the key properties of CID 59558654?
CID 59558654 has a molecular weight of 468.56 g/mol, XLogP of 4.10, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59558654 is sourced from PubChem (CID 59558654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).