CID 159872737

C23H28CaN4O4 — CID 159872737

IUPAC—
SMILESCOc1cccc(OC(C)=O)c1OCCCc1cn(-c2ccc(N)cn2)nc1C(C)C.[Ca]
InChIInChI=1S/C23H28N4O4.Ca/c1-15(2)22-17(14-27(26-22)21-11-10-18(24)13-25-21)7-6-12-30-23-19(29-4)8-5-9-20(23)31-16(3)28;/h5,8-11,13-15H,6-7,12,24H2,1-4H3;
InChIKeyHHYKIJNLMYYIRB-UHFFFAOYSA-N
MW464.58 g/mol
LogP3.54
Rot. Bonds9

About CID 159872737

CID 159872737 (PubChem CID 159872737) has the molecular formula C23H28CaN4O4 and a molecular weight of 464.58 g/mol.

Molecular Properties

Compound NameCID 159872737
PubChem CID159872737
Molecular FormulaC23H28CaN4O4
Molecular Weight464.58 g/mol
Exact Mass464.17
IUPAC Name—
SMILESCOc1cccc(OC(C)=O)c1OCCCc1cn(-c2ccc(N)cn2)nc1C(C)C.[Ca]
InChIInChI=1S/C23H28N4O4.Ca/c1-15(2)22-17(14-27(26-22)21-11-10-18(24)13-25-21)7-6-12-30-23-19(29-4)8-5-9-20(23)31-16(3)28;/h5,8-11,13-15H,6-7,12,24H2,1-4H3;
InChIKeyHHYKIJNLMYYIRB-UHFFFAOYSA-N
XLogP3.54
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.58
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 159872737?
The IUPAC name of CID 159872737 (CID 159872737) is not available.
What is the SMILES notation for CID 159872737?
The canonical SMILES for CID 159872737 is COc1cccc(OC(C)=O)c1OCCCc1cn(-c2ccc(N)cn2)nc1C(C)C.[Ca].
What is the InChIKey of CID 159872737?
The InChIKey is HHYKIJNLMYYIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4.Ca/c1-15(2)22-17(14-27(26-22)21-11-10-18(24)13-25-21)7-6-12-30-23-19(29-4)8-5-9-20(23)31-16(3)28;/h5,8-11,13-15H,6-7,12,24H2,1-4H3;.
What are the key properties of CID 159872737?
CID 159872737 has a molecular weight of 464.58 g/mol, XLogP of 3.54, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159872737 is sourced from PubChem (CID 159872737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).