(2-iodo-3-methylphenyl)-[4-(quinolin-8-ylmethyl)piperazin-1-yl]methanone

C22H22IN3O — CID 55691428

IUPAC(2-iodo-3-methylphenyl)-[4-(quinolin-8-ylmethyl)piperazin-1-yl]methanone
SMILESCc1cccc(C(=O)N2CCN(Cc3cccc4cccnc34)CC2)c1I
InChIInChI=1S/C22H22IN3O/c1-16-5-2-9-19(20(16)23)22(27)26-13-11-25(12-14-26)15-18-7-3-6-17-8-4-10-24-21(17)18/h2-10H,11-15H2,1H3
InChIKeyZRIPRPSWOCNKFJ-UHFFFAOYSA-N
MW471.34 g/mol
LogP4.11
Rot. Bonds3

About (2-iodo-3-methylphenyl)-[4-(quinolin-8-ylmethyl)piperazin-1-yl]methanone

(2-iodo-3-methylphenyl)-[4-(quinolin-8-ylmethyl)piperazin-1-yl]methanone (PubChem CID 55691428) has the molecular formula C22H22IN3O and a molecular weight of 471.34 g/mol. Its IUPAC name is (2-iodo-3-methylphenyl)-[4-(quinolin-8-ylmethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-iodo-3-methylphenyl)-[4-(quinolin-8-ylmethyl)piperazin-1-yl]methanone
PubChem CID55691428
Molecular FormulaC22H22IN3O
Molecular Weight471.34 g/mol
Exact Mass471.08
IUPAC Name(2-iodo-3-methylphenyl)-[4-(quinolin-8-ylmethyl)piperazin-1-yl]methanone
SMILESCc1cccc(C(=O)N2CCN(Cc3cccc4cccnc34)CC2)c1I
InChIInChI=1S/C22H22IN3O/c1-16-5-2-9-19(20(16)23)22(27)26-13-11-25(12-14-26)15-18-7-3-6-17-8-4-10-24-21(17)18/h2-10H,11-15H2,1H3
InChIKeyZRIPRPSWOCNKFJ-UHFFFAOYSA-N
XLogP4.11
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.34
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-ethoxy-3-pyridinyl)-[4-(quinolin-8-ylmethyl)piperazin-1-yl]methanone
CID 16622980
(4-phenylphenyl)-[4-(quinolin-8-ylmethyl)piperazin-1-yl]methanone
CID 16609697
(3,5-dimethoxy-4-methylphenyl)-[4-(quinolin-8-ylmethyl)piperazin-1-yl]methanone
CID 55512963
(4-methyl-3-nitrophenyl)-[4-(quinolin-8-ylmethyl)piperazin-1-yl]methanone
CID 16962419
(4-pyrazol-1-ylphenyl)-[4-(quinolin-8-ylmethyl)piperazin-1-yl]methanone
CID 16623005
(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-[4-(quinolin-8-ylmethyl)piperazin-1-yl]methanone
CID 16622995
3-phenyl-1-[4-(quinolin-8-ylmethyl)piperazin-1-yl]propan-1-one
CID 51336494
[4-(quinolin-8-ylmethyl)piperazin-1-yl]-[2-(1,3-thiazol-4-ylmethylsulfanyl)phenyl]methanone
CID 55536453
(2-iodo-3-methylphenyl)-(4-methylpiperazin-1-yl)methanone
CID 103615023
[4-(pyrazol-1-ylmethyl)phenyl]-[4-(quinolin-8-ylmethyl)piperazin-1-yl]methanone
CID 16623056
N-methoxy-4-[4-(quinolin-8-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide
CID 55706599
2-naphthalen-1-yl-N-[2-oxo-2-[4-(quinolin-8-ylmethyl)piperazin-1-yl]ethyl]acetamide
CID 16623035

Frequently Asked Questions

What is the IUPAC name of (2-iodo-3-methylphenyl)-[4-(quinolin-8-ylmethyl)piperazin-1-yl]methanone?
The IUPAC name of (2-iodo-3-methylphenyl)-[4-(quinolin-8-ylmethyl)piperazin-1-yl]methanone (CID 55691428) is (2-iodo-3-methylphenyl)-[4-(quinolin-8-ylmethyl)piperazin-1-yl]methanone.
What is the SMILES notation for (2-iodo-3-methylphenyl)-[4-(quinolin-8-ylmethyl)piperazin-1-yl]methanone?
The canonical SMILES for (2-iodo-3-methylphenyl)-[4-(quinolin-8-ylmethyl)piperazin-1-yl]methanone is Cc1cccc(C(=O)N2CCN(Cc3cccc4cccnc34)CC2)c1I.
What is the InChIKey of (2-iodo-3-methylphenyl)-[4-(quinolin-8-ylmethyl)piperazin-1-yl]methanone?
The InChIKey is ZRIPRPSWOCNKFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22IN3O/c1-16-5-2-9-19(20(16)23)22(27)26-13-11-25(12-14-26)15-18-7-3-6-17-8-4-10-24-21(17)18/h2-10H,11-15H2,1H3.
What are the key properties of (2-iodo-3-methylphenyl)-[4-(quinolin-8-ylmethyl)piperazin-1-yl]methanone?
(2-iodo-3-methylphenyl)-[4-(quinolin-8-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 471.34 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-iodo-3-methylphenyl)-[4-(quinolin-8-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 55691428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).