CID 155543825

C28H32N5O2+ — CID 155543825

IUPAC—
SMILESCCC1CCCN(C)C(=O)[C+]1c1cccc(Oc2cc(C(C)(N)c3cncn3C)ccc2C#N)c1
InChIInChI=1S/C28H32N5O2/c1-5-19-9-7-13-32(3)27(34)26(19)20-8-6-10-23(14-20)35-24-15-22(12-11-21(24)16-29)28(2,30)25-17-31-18-33(25)4/h6,8,10-12,14-15,17-19H,5,7,9,13,30H2,1-4H3/q+1
InChIKeyBILZFSWHUDZYHD-UHFFFAOYSA-N
MW470.60 g/mol
LogP4.51
Rot. Bonds6

About CID 155543825

CID 155543825 (PubChem CID 155543825) has the molecular formula C28H32N5O2+ and a molecular weight of 470.60 g/mol.

Molecular Properties

Compound NameCID 155543825
PubChem CID155543825
Molecular FormulaC28H32N5O2+
Molecular Weight470.60 g/mol
Exact Mass470.26
IUPAC Name—
SMILESCCC1CCCN(C)C(=O)[C+]1c1cccc(Oc2cc(C(C)(N)c3cncn3C)ccc2C#N)c1
InChIInChI=1S/C28H32N5O2/c1-5-19-9-7-13-32(3)27(34)26(19)20-8-6-10-23(14-20)35-24-15-22(12-11-21(24)16-29)28(2,30)25-17-31-18-33(25)4/h6,8,10-12,14-15,17-19H,5,7,9,13,30H2,1-4H3/q+1
InChIKeyBILZFSWHUDZYHD-UHFFFAOYSA-N
XLogP4.51
TPSA97.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.60
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze CID 155543825 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 155543825?
The IUPAC name of CID 155543825 (CID 155543825) is not available.
What is the SMILES notation for CID 155543825?
The canonical SMILES for CID 155543825 is CCC1CCCN(C)C(=O)[C+]1c1cccc(Oc2cc(C(C)(N)c3cncn3C)ccc2C#N)c1.
What is the InChIKey of CID 155543825?
The InChIKey is BILZFSWHUDZYHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N5O2/c1-5-19-9-7-13-32(3)27(34)26(19)20-8-6-10-23(14-20)35-24-15-22(12-11-21(24)16-29)28(2,30)25-17-31-18-33(25)4/h6,8,10-12,14-15,17-19H,5,7,9,13,30H2,1-4H3/q+1.
What are the key properties of CID 155543825?
CID 155543825 has a molecular weight of 470.60 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155543825 is sourced from PubChem (CID 155543825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).