CID 163440617

C22H22IN2O3- — CID 163440617

IUPAC—
SMILESCc1oc(-c2ccc(-c3ccc4c(c3)O[I-]O4)cc2)nc1CCN1CCCC1
InChIInChI=1S/C22H22IN2O3/c1-15-19(10-13-25-11-2-3-12-25)24-22(26-15)17-6-4-16(5-7-17)18-8-9-20-21(14-18)28-23-27-20/h4-9,14H,2-3,10-13H2,1H3/q-1
InChIKeyMBDLHADSHKUCMQ-UHFFFAOYSA-N
MW489.33 g/mol
LogP1.65
Rot. Bonds5

About CID 163440617

CID 163440617 (PubChem CID 163440617) has the molecular formula C22H22IN2O3- and a molecular weight of 489.33 g/mol.

Molecular Properties

Compound NameCID 163440617
PubChem CID163440617
Molecular FormulaC22H22IN2O3-
Molecular Weight489.33 g/mol
Exact Mass489.07
IUPAC Name—
SMILESCc1oc(-c2ccc(-c3ccc4c(c3)O[I-]O4)cc2)nc1CCN1CCCC1
InChIInChI=1S/C22H22IN2O3/c1-15-19(10-13-25-11-2-3-12-25)24-22(26-15)17-6-4-16(5-7-17)18-8-9-20-21(14-18)28-23-27-20/h4-9,14H,2-3,10-13H2,1H3/q-1
InChIKeyMBDLHADSHKUCMQ-UHFFFAOYSA-N
XLogP1.65
TPSA47.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.33
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze CID 163440617 with MolForge

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

Launch Full Analysis

Related Compounds

5-methyl-2-[4-(4-methylsulfinylphenyl)phenyl]-4-(2-pyrrolidin-1-ylethyl)-1,3-oxazole
CID 11668365
5-methyl-2-[4-(3-methylsulfonylphenyl)phenyl]-4-(2-pyrrolidin-1-ylethyl)-1,3-oxazole
CID 11531657
2-[4-(2-methoxypyrimidin-5-yl)phenyl]-5-methyl-4-(2-pyrrolidin-1-ylethyl)-1,3-oxazole
CID 11603019
5-methyl-4-(2-pyrrolidin-1-ylethyl)-2-[4-[3-(trifluoromethoxy)phenyl]phenyl]-1,3-oxazole
CID 11676036
4-[2-(azetidin-1-yl)ethyl]-5-methyl-2-[4-(4-methylsulfonylphenyl)phenyl]-1,3-oxazole
CID 58951484
5-methyl-2-[4-(4-methylsulfonylphenyl)phenyl]-4-(3-pyrrolidin-1-ylpropyl)-1,3-oxazole;hydrochloride
CID 68704020
2-(4-ethylphenyl)-5-methyl-4-(pyrrolidin-1-ylmethyl)-1,3-oxazole
CID 163516668
5-methyl-4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-2-(4-pyridin-4-ylphenyl)-1,3-oxazole
CID 58951438
N-[2-[2-[4-(1,3-benzodioxol-5-yl)phenyl]-5-methyl-1,3-oxazol-4-yl]ethyl]butan-1-amine
CID 143186033
5-methyl-4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-2-(4-pyrimidin-5-ylphenyl)-1,3-oxazole
CID 58951472
[4-[4-[5-methyl-4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1,3-oxazol-2-yl]phenyl]phenyl]methanol
CID 58951382
2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]-1-pyrrolidin-1-ylethanone
CID 110407009

Frequently Asked Questions

What is the IUPAC name of CID 163440617?
The IUPAC name of CID 163440617 (CID 163440617) is not available.
What is the SMILES notation for CID 163440617?
The canonical SMILES for CID 163440617 is Cc1oc(-c2ccc(-c3ccc4c(c3)O[I-]O4)cc2)nc1CCN1CCCC1.
What is the InChIKey of CID 163440617?
The InChIKey is MBDLHADSHKUCMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22IN2O3/c1-15-19(10-13-25-11-2-3-12-25)24-22(26-15)17-6-4-16(5-7-17)18-8-9-20-21(14-18)28-23-27-20/h4-9,14H,2-3,10-13H2,1H3/q-1.
What are the key properties of CID 163440617?
CID 163440617 has a molecular weight of 489.33 g/mol, XLogP of 1.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163440617 is sourced from PubChem (CID 163440617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).