6-(3-chloro-4-methylphenyl)-6-(5-cyclopropyl-6-oxo-1H-pyridin-2-yl)-4-iodohexanamide

C21H24ClIN2O2 — CID 89016539

IUPAC6-(3-chloro-4-methylphenyl)-6-(5-cyclopropyl-6-oxo-1H-pyridin-2-yl)-4-iodohexanamide
SMILESCc1ccc(C(CC(I)CCC(N)=O)c2ccc(C3CC3)c(=O)[nH]2)cc1Cl
InChIInChI=1S/C21H24ClIN2O2/c1-12-2-3-14(10-18(12)22)17(11-15(23)6-9-20(24)26)19-8-7-16(13-4-5-13)21(27)25-19/h2-3,7-8,10,13,15,17H,4-6,9,11H2,1H3,(H2,24,26)(H,25,27)
InChIKeyVYNNUPSCSGFDMM-UHFFFAOYSA-N
MW498.79 g/mol
LogP4.81
Rot. Bonds8

About 6-(3-chloro-4-methylphenyl)-6-(5-cyclopropyl-6-oxo-1H-pyridin-2-yl)-4-iodohexanamide

6-(3-chloro-4-methylphenyl)-6-(5-cyclopropyl-6-oxo-1H-pyridin-2-yl)-4-iodohexanamide (PubChem CID 89016539) has the molecular formula C21H24ClIN2O2 and a molecular weight of 498.79 g/mol. Its IUPAC name is 6-(3-chloro-4-methylphenyl)-6-(5-cyclopropyl-6-oxo-1H-pyridin-2-yl)-4-iodohexanamide.

Molecular Properties

Compound Name6-(3-chloro-4-methylphenyl)-6-(5-cyclopropyl-6-oxo-1H-pyridin-2-yl)-4-iodohexanamide
PubChem CID89016539
Molecular FormulaC21H24ClIN2O2
Molecular Weight498.79 g/mol
Exact Mass498.06
IUPAC Name6-(3-chloro-4-methylphenyl)-6-(5-cyclopropyl-6-oxo-1H-pyridin-2-yl)-4-iodohexanamide
SMILESCc1ccc(C(CC(I)CCC(N)=O)c2ccc(C3CC3)c(=O)[nH]2)cc1Cl
InChIInChI=1S/C21H24ClIN2O2/c1-12-2-3-14(10-18(12)22)17(11-15(23)6-9-20(24)26)19-8-7-16(13-4-5-13)21(27)25-19/h2-3,7-8,10,13,15,17H,4-6,9,11H2,1H3,(H2,24,26)(H,25,27)
InChIKeyVYNNUPSCSGFDMM-UHFFFAOYSA-N
XLogP4.81
TPSA75.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.79
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-cyclopropyl-6-[1-(3,4-dimethylphenyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethyl]-1H-pyridin-2-one
CID 58452789
3-(3-chloro-4-methylphenyl)-3-cyclopropylpropanoic acid
CID 83824648
6-[1-(3-chloro-4-methylsulfanylphenyl)-2-cyclopentylethyl]-3-methyl-1H-pyridin-2-one
CID 58452794
(2R)-2-amino-2-(3-chloro-4-methylphenyl)acetic acid
CID 130742447
2-amino-2-[3-chloro-4-(4-methylcyclohexyl)phenyl]acetic acid
CID 117452709
2-(3-chloro-4-methylphenyl)-2-sulfanylacetamide
CID 173431236
3-[3-chloro-4-(1-methylazetidin-3-yl)phenyl]-3-cyclopropylpropanoic acid
CID 117474023
3-(3-chloro-4-methylphenyl)-3-[4-(1H-pyrazol-4-yl)phenyl]propanamide
CID 143066737
3-cyclopropyl-3-(3,4-dimethylphenyl)propanamide
CID 82079052
2-(3-chloro-4-methylphenyl)-2-sulfanylacetic acid
CID 172693927
2-(3-chloro-4-methylphenyl)-2-(cyclopentylamino)acetic acid
CID 106817713
2-(3-chloro-4-methylphenyl)-2-(ethylamino)acetamide
CID 106817617

Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-4-methylphenyl)-6-(5-cyclopropyl-6-oxo-1H-pyridin-2-yl)-4-iodohexanamide?
The IUPAC name of 6-(3-chloro-4-methylphenyl)-6-(5-cyclopropyl-6-oxo-1H-pyridin-2-yl)-4-iodohexanamide (CID 89016539) is 6-(3-chloro-4-methylphenyl)-6-(5-cyclopropyl-6-oxo-1H-pyridin-2-yl)-4-iodohexanamide.
What is the SMILES notation for 6-(3-chloro-4-methylphenyl)-6-(5-cyclopropyl-6-oxo-1H-pyridin-2-yl)-4-iodohexanamide?
The canonical SMILES for 6-(3-chloro-4-methylphenyl)-6-(5-cyclopropyl-6-oxo-1H-pyridin-2-yl)-4-iodohexanamide is Cc1ccc(C(CC(I)CCC(N)=O)c2ccc(C3CC3)c(=O)[nH]2)cc1Cl.
What is the InChIKey of 6-(3-chloro-4-methylphenyl)-6-(5-cyclopropyl-6-oxo-1H-pyridin-2-yl)-4-iodohexanamide?
The InChIKey is VYNNUPSCSGFDMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClIN2O2/c1-12-2-3-14(10-18(12)22)17(11-15(23)6-9-20(24)26)19-8-7-16(13-4-5-13)21(27)25-19/h2-3,7-8,10,13,15,17H,4-6,9,11H2,1H3,(H2,24,26)(H,25,27).
What are the key properties of 6-(3-chloro-4-methylphenyl)-6-(5-cyclopropyl-6-oxo-1H-pyridin-2-yl)-4-iodohexanamide?
6-(3-chloro-4-methylphenyl)-6-(5-cyclopropyl-6-oxo-1H-pyridin-2-yl)-4-iodohexanamide has a molecular weight of 498.79 g/mol, XLogP of 4.81, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-4-methylphenyl)-6-(5-cyclopropyl-6-oxo-1H-pyridin-2-yl)-4-iodohexanamide is sourced from PubChem (CID 89016539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).