N-[2-(2-iodo-3,4,5-trimethylpyrrolidin-1-yl)-2-oxoethyl]-7-methylquinoline-4-carboxamide

C20H24IN3O2 — CID 170378960

IUPACN-[2-(2-iodo-3,4,5-trimethylpyrrolidin-1-yl)-2-oxoethyl]-7-methylquinoline-4-carboxamide
SMILESCc1ccc2c(C(=O)NCC(=O)N3C(C)C(C)C(C)C3I)ccnc2c1
InChIInChI=1S/C20H24IN3O2/c1-11-5-6-15-16(7-8-22-17(15)9-11)20(26)23-10-18(25)24-14(4)12(2)13(3)19(24)21/h5-9,12-14,19H,10H2,1-4H3,(H,23,26)
InChIKeyBOIRFMCYBOPBRG-UHFFFAOYSA-N
MW465.34 g/mol
LogP3.54
Rot. Bonds3

About N-[2-(2-iodo-3,4,5-trimethylpyrrolidin-1-yl)-2-oxoethyl]-7-methylquinoline-4-carboxamide

N-[2-(2-iodo-3,4,5-trimethylpyrrolidin-1-yl)-2-oxoethyl]-7-methylquinoline-4-carboxamide (PubChem CID 170378960) has the molecular formula C20H24IN3O2 and a molecular weight of 465.34 g/mol. Its IUPAC name is N-[2-(2-iodo-3,4,5-trimethylpyrrolidin-1-yl)-2-oxoethyl]-7-methylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-(2-iodo-3,4,5-trimethylpyrrolidin-1-yl)-2-oxoethyl]-7-methylquinoline-4-carboxamide
PubChem CID170378960
Molecular FormulaC20H24IN3O2
Molecular Weight465.34 g/mol
Exact Mass465.09
IUPAC NameN-[2-(2-iodo-3,4,5-trimethylpyrrolidin-1-yl)-2-oxoethyl]-7-methylquinoline-4-carboxamide
SMILESCc1ccc2c(C(=O)NCC(=O)N3C(C)C(C)C(C)C3I)ccnc2c1
InChIInChI=1S/C20H24IN3O2/c1-11-5-6-15-16(7-8-22-17(15)9-11)20(26)23-10-18(25)24-14(4)12(2)13(3)19(24)21/h5-9,12-14,19H,10H2,1-4H3,(H,23,26)
InChIKeyBOIRFMCYBOPBRG-UHFFFAOYSA-N
XLogP3.54
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.34
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

7-methyl-N-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]quinoline-4-carboxamide
CID 165399906
N-[2-(2-cyano-5-iodo-3,4-dimethylpyrrolidin-1-yl)-2-oxoethyl]-6-(2-methylpropyl)quinoline-4-carboxamide
CID 155220847
N-(2-oxo-2-pyrrolidin-1-ylethyl)-7-propan-2-ylquinoline-4-carboxamide
CID 169159704
7-chloro-N-[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]quinoline-4-carboxamide
CID 170539787
CID 177168586
CID 177168586
tert-butyl 2-[[7-(trifluoromethyl)quinoline-4-carbonyl]amino]acetate
CID 170539767
tert-butyl 2-[(7-ethoxyquinoline-4-carbonyl)amino]acetate
CID 174250162
N-[2-oxo-2-[2-(2-oxopropanoyl)pyrrolidin-1-yl]ethyl]-7-pentoxyquinoline-4-carboxamide
CID 170238094
CID 177168584
CID 177168584
2-[[6-(2-fluoropropan-2-yl)quinoline-4-carbonyl]amino]acetic acid
CID 170451406
N-[2-[(2S)-2-(2-chloroacetyl)pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
CID 90655562
N-[2-[4,4-difluoro-2-(2-methylpropanoyl)pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
CID 170712594

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-iodo-3,4,5-trimethylpyrrolidin-1-yl)-2-oxoethyl]-7-methylquinoline-4-carboxamide?
The IUPAC name of N-[2-(2-iodo-3,4,5-trimethylpyrrolidin-1-yl)-2-oxoethyl]-7-methylquinoline-4-carboxamide (CID 170378960) is N-[2-(2-iodo-3,4,5-trimethylpyrrolidin-1-yl)-2-oxoethyl]-7-methylquinoline-4-carboxamide.
What is the SMILES notation for N-[2-(2-iodo-3,4,5-trimethylpyrrolidin-1-yl)-2-oxoethyl]-7-methylquinoline-4-carboxamide?
The canonical SMILES for N-[2-(2-iodo-3,4,5-trimethylpyrrolidin-1-yl)-2-oxoethyl]-7-methylquinoline-4-carboxamide is Cc1ccc2c(C(=O)NCC(=O)N3C(C)C(C)C(C)C3I)ccnc2c1.
What is the InChIKey of N-[2-(2-iodo-3,4,5-trimethylpyrrolidin-1-yl)-2-oxoethyl]-7-methylquinoline-4-carboxamide?
The InChIKey is BOIRFMCYBOPBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24IN3O2/c1-11-5-6-15-16(7-8-22-17(15)9-11)20(26)23-10-18(25)24-14(4)12(2)13(3)19(24)21/h5-9,12-14,19H,10H2,1-4H3,(H,23,26).
What are the key properties of N-[2-(2-iodo-3,4,5-trimethylpyrrolidin-1-yl)-2-oxoethyl]-7-methylquinoline-4-carboxamide?
N-[2-(2-iodo-3,4,5-trimethylpyrrolidin-1-yl)-2-oxoethyl]-7-methylquinoline-4-carboxamide has a molecular weight of 465.34 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-iodo-3,4,5-trimethylpyrrolidin-1-yl)-2-oxoethyl]-7-methylquinoline-4-carboxamide is sourced from PubChem (CID 170378960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).