CID 176678872

C22H24ClIN3O- — CID 176678872

IUPAC—
SMILESClc1cc2[nH]c(OC3CCC3)nc2cc1-c1ccc(C2CCN([IH-])CC2)cc1
InChIInChI=1S/C22H23ClIN3O/c23-19-13-21-20(25-22(26-21)28-17-2-1-3-17)12-18(19)16-6-4-14(5-7-16)15-8-10-27(24)11-9-15/h4-7,12-13,15,17H,1-3,8-11H2,(H,25,26)/q-1
InChIKeyFOWLIYGTSUWOFF-UHFFFAOYSA-N
MW508.81 g/mol
LogP2.19
Rot. Bonds4

About CID 176678872

CID 176678872 (PubChem CID 176678872) has the molecular formula C22H24ClIN3O- and a molecular weight of 508.81 g/mol.

Molecular Properties

Compound NameCID 176678872
PubChem CID176678872
Molecular FormulaC22H24ClIN3O-
Molecular Weight508.81 g/mol
Exact Mass508.07
IUPAC Name—
SMILESClc1cc2[nH]c(OC3CCC3)nc2cc1-c1ccc(C2CCN([IH-])CC2)cc1
InChIInChI=1S/C22H23ClIN3O/c23-19-13-21-20(25-22(26-21)28-17-2-1-3-17)12-18(19)16-6-4-14(5-7-16)15-8-10-27(24)11-9-15/h4-7,12-13,15,17H,1-3,8-11H2,(H,25,26)/q-1
InChIKeyFOWLIYGTSUWOFF-UHFFFAOYSA-N
XLogP2.19
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.81
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 176678872?
The IUPAC name of CID 176678872 (CID 176678872) is not available.
What is the SMILES notation for CID 176678872?
The canonical SMILES for CID 176678872 is Clc1cc2[nH]c(OC3CCC3)nc2cc1-c1ccc(C2CCN([IH-])CC2)cc1.
What is the InChIKey of CID 176678872?
The InChIKey is FOWLIYGTSUWOFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClIN3O/c23-19-13-21-20(25-22(26-21)28-17-2-1-3-17)12-18(19)16-6-4-14(5-7-16)15-8-10-27(24)11-9-15/h4-7,12-13,15,17H,1-3,8-11H2,(H,25,26)/q-1.
What are the key properties of CID 176678872?
CID 176678872 has a molecular weight of 508.81 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176678872 is sourced from PubChem (CID 176678872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).