CID 163173362

C28H24N4O5 — CID 163173362

IUPAC—
SMILESO=C(c1cccc([NH+]([O-])O)c1)C1C2(C(=O)Nc3ccccc32)C2CCCN2C12C(=O)Nc1ccccc12
InChIInChI=1S/C28H24N4O5/c33-23(16-7-5-8-17(15-16)32(36)37)24-27(18-9-1-3-11-20(18)29-25(27)34)22-13-6-14-31(22)28(24)19-10-2-4-12-21(19)30-26(28)35/h1-5,7-12,15,22,24,32,36H,6,13-14H2,(H,29,34)(H,30,35)
InChIKeyWHBFGSOIHIRWSH-UHFFFAOYSA-N
MW496.52 g/mol
LogP2.10
Rot. Bonds3

About CID 163173362

CID 163173362 (PubChem CID 163173362) has the molecular formula C28H24N4O5 and a molecular weight of 496.52 g/mol.

Molecular Properties

Compound NameCID 163173362
PubChem CID163173362
Molecular FormulaC28H24N4O5
Molecular Weight496.52 g/mol
Exact Mass496.17
IUPAC Name—
SMILESO=C(c1cccc([NH+]([O-])O)c1)C1C2(C(=O)Nc3ccccc32)C2CCCN2C12C(=O)Nc1ccccc12
InChIInChI=1S/C28H24N4O5/c33-23(16-7-5-8-17(15-16)32(36)37)24-27(18-9-1-3-11-20(18)29-25(27)34)22-13-6-14-31(22)28(24)19-10-2-4-12-21(19)30-26(28)35/h1-5,7-12,15,22,24,32,36H,6,13-14H2,(H,29,34)(H,30,35)
InChIKeyWHBFGSOIHIRWSH-UHFFFAOYSA-N
XLogP2.10
TPSA126.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.52
LogP ≤ 52.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 163173362?
The IUPAC name of CID 163173362 (CID 163173362) is not available.
What is the SMILES notation for CID 163173362?
The canonical SMILES for CID 163173362 is O=C(c1cccc([NH+]([O-])O)c1)C1C2(C(=O)Nc3ccccc32)C2CCCN2C12C(=O)Nc1ccccc12.
What is the InChIKey of CID 163173362?
The InChIKey is WHBFGSOIHIRWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O5/c33-23(16-7-5-8-17(15-16)32(36)37)24-27(18-9-1-3-11-20(18)29-25(27)34)22-13-6-14-31(22)28(24)19-10-2-4-12-21(19)30-26(28)35/h1-5,7-12,15,22,24,32,36H,6,13-14H2,(H,29,34)(H,30,35).
What are the key properties of CID 163173362?
CID 163173362 has a molecular weight of 496.52 g/mol, XLogP of 2.10, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163173362 is sourced from PubChem (CID 163173362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).