N-[2-(2-cyano-5-iodo-3,4-dimethylpyrrolidin-1-yl)-2-oxoethyl]-6-(2-methylpropyl)quinoline-4-carboxamide

C23H27IN4O2 — CID 155220847

IUPACN-[2-(2-cyano-5-iodo-3,4-dimethylpyrrolidin-1-yl)-2-oxoethyl]-6-(2-methylpropyl)quinoline-4-carboxamide
SMILESCC(C)Cc1ccc2nccc(C(=O)NCC(=O)N3C(I)C(C)C(C)C3C#N)c2c1
InChIInChI=1S/C23H27IN4O2/c1-13(2)9-16-5-6-19-18(10-16)17(7-8-26-19)23(30)27-12-21(29)28-20(11-25)14(3)15(4)22(28)24/h5-8,10,13-15,20,22H,9,12H2,1-4H3,(H,27,30)
InChIKeyVGVMVXBCEDELKJ-UHFFFAOYSA-N
MW518.40 g/mol
LogP3.93
Rot. Bonds5

About N-[2-(2-cyano-5-iodo-3,4-dimethylpyrrolidin-1-yl)-2-oxoethyl]-6-(2-methylpropyl)quinoline-4-carboxamide

N-[2-(2-cyano-5-iodo-3,4-dimethylpyrrolidin-1-yl)-2-oxoethyl]-6-(2-methylpropyl)quinoline-4-carboxamide (PubChem CID 155220847) has the molecular formula C23H27IN4O2 and a molecular weight of 518.40 g/mol. Its IUPAC name is N-[2-(2-cyano-5-iodo-3,4-dimethylpyrrolidin-1-yl)-2-oxoethyl]-6-(2-methylpropyl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-(2-cyano-5-iodo-3,4-dimethylpyrrolidin-1-yl)-2-oxoethyl]-6-(2-methylpropyl)quinoline-4-carboxamide
PubChem CID155220847
Molecular FormulaC23H27IN4O2
Molecular Weight518.40 g/mol
Exact Mass518.12
IUPAC NameN-[2-(2-cyano-5-iodo-3,4-dimethylpyrrolidin-1-yl)-2-oxoethyl]-6-(2-methylpropyl)quinoline-4-carboxamide
SMILESCC(C)Cc1ccc2nccc(C(=O)NCC(=O)N3C(I)C(C)C(C)C3C#N)c2c1
InChIInChI=1S/C23H27IN4O2/c1-13(2)9-16-5-6-19-18(10-16)17(7-8-26-19)23(30)27-12-21(29)28-20(11-25)14(3)15(4)22(28)24/h5-8,10,13-15,20,22H,9,12H2,1-4H3,(H,27,30)
InChIKeyVGVMVXBCEDELKJ-UHFFFAOYSA-N
XLogP3.93
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.40
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[2-(2-cyano-5-iodo-3,4-dimethylpyrrolidin-1-yl)-2-oxoethyl]-6-(2-methylpropyl)quinoline-4-carboxamide 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

N-[2-(2-iodo-3,4,5-trimethylpyrrolidin-1-yl)-2-oxoethyl]-7-methylquinoline-4-carboxamide
CID 170378960
N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(1-methoxyethyl)quinoline-4-carboxamide
CID 176889900
N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-(2-propan-2-ylpyrazol-3-yl)quinoline-4-carboxamide
CID 167118530
N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(morpholin-4-ylmethyl)quinoline-4-carboxamide
CID 170633423
N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(3,6-dihydro-2H-pyran-4-yl)quinoline-4-carboxamide
CID 170633372
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-6-(4-methylpiperazin-1-yl)quinoline-4-carboxamide
CID 154966321
N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(2-methoxypropan-2-yl)quinoline-4-carboxamide
CID 170633400
N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-[3-(2,2-difluoroethyl)-3-methylazetidin-1-yl]quinoline-4-carboxamide
CID 167118492
6-[(1S)-1-(5-chloro-2-pyridinyl)ethyl]-N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]quinoline-4-carboxamide
CID 170633210
N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-[(3S,5S)-3,5-dimethylmorpholin-4-yl]quinoline-4-carboxamide;molecular hydrogen
CID 164532767
7-chloro-N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]quinoline-4-carboxamide
CID 170539787
N-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-formamidoquinoline-4-carboxamide
CID 171107884

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-cyano-5-iodo-3,4-dimethylpyrrolidin-1-yl)-2-oxoethyl]-6-(2-methylpropyl)quinoline-4-carboxamide?
The IUPAC name of N-[2-(2-cyano-5-iodo-3,4-dimethylpyrrolidin-1-yl)-2-oxoethyl]-6-(2-methylpropyl)quinoline-4-carboxamide (CID 155220847) is N-[2-(2-cyano-5-iodo-3,4-dimethylpyrrolidin-1-yl)-2-oxoethyl]-6-(2-methylpropyl)quinoline-4-carboxamide.
What is the SMILES notation for N-[2-(2-cyano-5-iodo-3,4-dimethylpyrrolidin-1-yl)-2-oxoethyl]-6-(2-methylpropyl)quinoline-4-carboxamide?
The canonical SMILES for N-[2-(2-cyano-5-iodo-3,4-dimethylpyrrolidin-1-yl)-2-oxoethyl]-6-(2-methylpropyl)quinoline-4-carboxamide is CC(C)Cc1ccc2nccc(C(=O)NCC(=O)N3C(I)C(C)C(C)C3C#N)c2c1.
What is the InChIKey of N-[2-(2-cyano-5-iodo-3,4-dimethylpyrrolidin-1-yl)-2-oxoethyl]-6-(2-methylpropyl)quinoline-4-carboxamide?
The InChIKey is VGVMVXBCEDELKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27IN4O2/c1-13(2)9-16-5-6-19-18(10-16)17(7-8-26-19)23(30)27-12-21(29)28-20(11-25)14(3)15(4)22(28)24/h5-8,10,13-15,20,22H,9,12H2,1-4H3,(H,27,30).
What are the key properties of N-[2-(2-cyano-5-iodo-3,4-dimethylpyrrolidin-1-yl)-2-oxoethyl]-6-(2-methylpropyl)quinoline-4-carboxamide?
N-[2-(2-cyano-5-iodo-3,4-dimethylpyrrolidin-1-yl)-2-oxoethyl]-6-(2-methylpropyl)quinoline-4-carboxamide has a molecular weight of 518.40 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-cyano-5-iodo-3,4-dimethylpyrrolidin-1-yl)-2-oxoethyl]-6-(2-methylpropyl)quinoline-4-carboxamide is sourced from PubChem (CID 155220847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).