CID 4966698

C28H25N3O4 — CID 4966698

IUPAC—
SMILESCCc1ccc2c(c1)C1(C(=O)N2)N2CCCC2C(C(=O)c2ccco2)C12C(=O)Nc1ccccc12
InChIInChI=1S/C28H25N3O4/c1-2-16-11-12-20-18(15-16)28(26(34)30-20)27(17-7-3-4-8-19(17)29-25(27)33)23(21-9-5-13-31(21)28)24(32)22-10-6-14-35-22/h3-4,6-8,10-12,14-15,21,23H,2,5,9,13H2,1H3,(H,29,33)(H,30,34)
InChIKeyQGQQSQTZVVSZHK-UHFFFAOYSA-N
MW467.53 g/mol
LogP3.86
Rot. Bonds3

About CID 4966698

CID 4966698 (PubChem CID 4966698) has the molecular formula C28H25N3O4 and a molecular weight of 467.53 g/mol.

Molecular Properties

Compound NameCID 4966698
PubChem CID4966698
Molecular FormulaC28H25N3O4
Molecular Weight467.53 g/mol
Exact Mass467.18
IUPAC Name—
SMILESCCc1ccc2c(c1)C1(C(=O)N2)N2CCCC2C(C(=O)c2ccco2)C12C(=O)Nc1ccccc12
InChIInChI=1S/C28H25N3O4/c1-2-16-11-12-20-18(15-16)28(26(34)30-20)27(17-7-3-4-8-19(17)29-25(27)33)23(21-9-5-13-31(21)28)24(32)22-10-6-14-35-22/h3-4,6-8,10-12,14-15,21,23H,2,5,9,13H2,1H3,(H,29,33)(H,30,34)
InChIKeyQGQQSQTZVVSZHK-UHFFFAOYSA-N
XLogP3.86
TPSA91.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of CID 4966698?
The IUPAC name of CID 4966698 (CID 4966698) is not available.
What is the SMILES notation for CID 4966698?
The canonical SMILES for CID 4966698 is CCc1ccc2c(c1)C1(C(=O)N2)N2CCCC2C(C(=O)c2ccco2)C12C(=O)Nc1ccccc12.
What is the InChIKey of CID 4966698?
The InChIKey is QGQQSQTZVVSZHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O4/c1-2-16-11-12-20-18(15-16)28(26(34)30-20)27(17-7-3-4-8-19(17)29-25(27)33)23(21-9-5-13-31(21)28)24(32)22-10-6-14-35-22/h3-4,6-8,10-12,14-15,21,23H,2,5,9,13H2,1H3,(H,29,33)(H,30,34).
What are the key properties of CID 4966698?
CID 4966698 has a molecular weight of 467.53 g/mol, XLogP of 3.86, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 4966698 is sourced from PubChem (CID 4966698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).