CID 58197603

C28H32N4O2 — CID 58197603

IUPAC—
SMILESCC#Cc1cncc(-c2ccc3c(c2)C2(N=C(N)N(C(C)C)C2=O)C2(CCC(OC)CC2)C3)c1
InChIInChI=1S/C28H32N4O2/c1-5-6-19-13-22(17-30-16-19)20-7-8-21-15-27(11-9-23(34-4)10-12-27)28(24(21)14-20)25(33)32(18(2)3)26(29)31-28/h7-8,13-14,16-18,23H,9-12,15H2,1-4H3,(H2,29,31)
InChIKeyWFWFLLFXKXYRNX-UHFFFAOYSA-N
MW456.59 g/mol
LogP4.01
Rot. Bonds3

About CID 58197603

CID 58197603 (PubChem CID 58197603) has the molecular formula C28H32N4O2 and a molecular weight of 456.59 g/mol.

Molecular Properties

Compound NameCID 58197603
PubChem CID58197603
Molecular FormulaC28H32N4O2
Molecular Weight456.59 g/mol
Exact Mass456.25
IUPAC Name—
SMILESCC#Cc1cncc(-c2ccc3c(c2)C2(N=C(N)N(C(C)C)C2=O)C2(CCC(OC)CC2)C3)c1
InChIInChI=1S/C28H32N4O2/c1-5-6-19-13-22(17-30-16-19)20-7-8-21-15-27(11-9-23(34-4)10-12-27)28(24(21)14-20)25(33)32(18(2)3)26(29)31-28/h7-8,13-14,16-18,23H,9-12,15H2,1-4H3,(H2,29,31)
InChIKeyWFWFLLFXKXYRNX-UHFFFAOYSA-N
XLogP4.01
TPSA80.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze CID 58197603 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 58197603?
The IUPAC name of CID 58197603 (CID 58197603) is not available.
What is the SMILES notation for CID 58197603?
The canonical SMILES for CID 58197603 is CC#Cc1cncc(-c2ccc3c(c2)C2(N=C(N)N(C(C)C)C2=O)C2(CCC(OC)CC2)C3)c1.
What is the InChIKey of CID 58197603?
The InChIKey is WFWFLLFXKXYRNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O2/c1-5-6-19-13-22(17-30-16-19)20-7-8-21-15-27(11-9-23(34-4)10-12-27)28(24(21)14-20)25(33)32(18(2)3)26(29)31-28/h7-8,13-14,16-18,23H,9-12,15H2,1-4H3,(H2,29,31).
What are the key properties of CID 58197603?
CID 58197603 has a molecular weight of 456.59 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58197603 is sourced from PubChem (CID 58197603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).