N-[2-[(2S)-2-(2-chloroacetyl)pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide

C18H18ClN3O3 — CID 90655562

IUPACN-[2-[(2S)-2-(2-chloroacetyl)pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
SMILESO=C(NCC(=O)N1CCC[C@H]1C(=O)CCl)c1ccnc2ccccc12
InChIInChI=1S/C18H18ClN3O3/c19-10-16(23)15-6-3-9-22(15)17(24)11-21-18(25)13-7-8-20-14-5-2-1-4-12(13)14/h1-2,4-5,7-8,15H,3,6,9-11H2,(H,21,25)/t15-/m0/s1
InChIKeyDUYGEGPWDDIKKU-HNNXBMFYSA-N
MW359.81 g/mol
LogP1.76
Rot. Bonds5

About N-[2-[(2S)-2-(2-chloroacetyl)pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide

N-[2-[(2S)-2-(2-chloroacetyl)pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide (PubChem CID 90655562) has the molecular formula C18H18ClN3O3 and a molecular weight of 359.81 g/mol. Its IUPAC name is N-[2-[(2S)-2-(2-chloroacetyl)pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(2S)-2-(2-chloroacetyl)pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
PubChem CID90655562
Molecular FormulaC18H18ClN3O3
Molecular Weight359.81 g/mol
Exact Mass359.10
IUPAC NameN-[2-[(2S)-2-(2-chloroacetyl)pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
SMILESO=C(NCC(=O)N1CCC[C@H]1C(=O)CCl)c1ccnc2ccccc12
InChIInChI=1S/C18H18ClN3O3/c19-10-16(23)15-6-3-9-22(15)17(24)11-21-18(25)13-7-8-20-14-5-2-1-4-12(13)14/h1-2,4-5,7-8,15H,3,6,9-11H2,(H,21,25)/t15-/m0/s1
InChIKeyDUYGEGPWDDIKKU-HNNXBMFYSA-N
XLogP1.76
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.81
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(2S)-2-[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
CID 164620234
N-[2-[(2S)-2-[2-[(4-fluorophenyl)methylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
CID 164623687
7-methyl-N-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]quinoline-4-carboxamide
CID 165399906
N-[2-[4,4-difluoro-2-(2-methylpropanoyl)pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
CID 170712594
N-[2-(2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethyl]quinoline-4-carboxamide
CID 148820534
N-[2-oxo-2-[2-(2-oxopropanoyl)pyrrolidin-1-yl]ethyl]-7-pentoxyquinoline-4-carboxamide
CID 170238094
8-chloro-N-[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]quinoline-4-carboxamide
CID 78145350
N-[(1R,3S)-3-(pyrrolidine-1-carbonyl)cyclopentyl]quinoline-4-carboxamide
CID 56883665
(3S)-3-[[(2S)-1-[2-[(2,3-dichloropyridine-4-carbonyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 88870943
4-[[2-(2-fluorosulfonyloxypyrrolidin-1-yl)-2-oxoethyl]carbamoyl]-6-methoxyquinoline
CID 177168514
N-[(4-bromocyclohexyl)methyl]quinoline-4-carboxamide
CID 106134702
N-(3-iodopropyl)quinoline-4-carboxamide
CID 114504474

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-(2-chloroacetyl)pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide?
The IUPAC name of N-[2-[(2S)-2-(2-chloroacetyl)pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide (CID 90655562) is N-[2-[(2S)-2-(2-chloroacetyl)pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide.
What is the SMILES notation for N-[2-[(2S)-2-(2-chloroacetyl)pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide?
The canonical SMILES for N-[2-[(2S)-2-(2-chloroacetyl)pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide is O=C(NCC(=O)N1CCC[C@H]1C(=O)CCl)c1ccnc2ccccc12.
What is the InChIKey of N-[2-[(2S)-2-(2-chloroacetyl)pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide?
The InChIKey is DUYGEGPWDDIKKU-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H18ClN3O3/c19-10-16(23)15-6-3-9-22(15)17(24)11-21-18(25)13-7-8-20-14-5-2-1-4-12(13)14/h1-2,4-5,7-8,15H,3,6,9-11H2,(H,21,25)/t15-/m0/s1.
What are the key properties of N-[2-[(2S)-2-(2-chloroacetyl)pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide?
N-[2-[(2S)-2-(2-chloroacetyl)pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide has a molecular weight of 359.81 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S)-2-(2-chloroacetyl)pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide is sourced from PubChem (CID 90655562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).