CID 58197261

C26H28N4O2 — CID 58197261

IUPAC—
SMILESCC#Cc1cncc(-c2ccc3c(c2)C2(N=C(N)N(C)C2=O)C2(CCC(OC)CC2)C3)c1
InChIInChI=1S/C26H28N4O2/c1-4-5-17-12-20(16-28-15-17)18-6-7-19-14-25(10-8-21(32-3)9-11-25)26(22(19)13-18)23(31)30(2)24(27)29-26/h6-7,12-13,15-16,21H,8-11,14H2,1-3H3,(H2,27,29)
InChIKeyOYDAMQDNTXHXCX-UHFFFAOYSA-N
MW428.54 g/mol
LogP3.23
Rot. Bonds2

About CID 58197261

CID 58197261 (PubChem CID 58197261) has the molecular formula C26H28N4O2 and a molecular weight of 428.54 g/mol.

Molecular Properties

Compound NameCID 58197261
PubChem CID58197261
Molecular FormulaC26H28N4O2
Molecular Weight428.54 g/mol
Exact Mass428.22
IUPAC Name—
SMILESCC#Cc1cncc(-c2ccc3c(c2)C2(N=C(N)N(C)C2=O)C2(CCC(OC)CC2)C3)c1
InChIInChI=1S/C26H28N4O2/c1-4-5-17-12-20(16-28-15-17)18-6-7-19-14-25(10-8-21(32-3)9-11-25)26(22(19)13-18)23(31)30(2)24(27)29-26/h6-7,12-13,15-16,21H,8-11,14H2,1-3H3,(H2,27,29)
InChIKeyOYDAMQDNTXHXCX-UHFFFAOYSA-N
XLogP3.23
TPSA80.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 58197261?
The IUPAC name of CID 58197261 (CID 58197261) is not available.
What is the SMILES notation for CID 58197261?
The canonical SMILES for CID 58197261 is CC#Cc1cncc(-c2ccc3c(c2)C2(N=C(N)N(C)C2=O)C2(CCC(OC)CC2)C3)c1.
What is the InChIKey of CID 58197261?
The InChIKey is OYDAMQDNTXHXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O2/c1-4-5-17-12-20(16-28-15-17)18-6-7-19-14-25(10-8-21(32-3)9-11-25)26(22(19)13-18)23(31)30(2)24(27)29-26/h6-7,12-13,15-16,21H,8-11,14H2,1-3H3,(H2,27,29).
What are the key properties of CID 58197261?
CID 58197261 has a molecular weight of 428.54 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58197261 is sourced from PubChem (CID 58197261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).