N-[2-[(2S)-2-[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide

C22H25N5O5 — CID 164620234

IUPACN-[2-[(2S)-2-[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
SMILESCN(C)C(=O)CNC(=O)C(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccccc12
InChIInChI=1S/C22H25N5O5/c1-26(2)18(28)12-25-22(32)20(30)17-8-5-11-27(17)19(29)13-24-21(31)15-9-10-23-16-7-4-3-6-14(15)16/h3-4,6-7,9-10,17H,5,8,11-13H2,1-2H3,(H,24,31)(H,25,32)/t17-/m0/s1
InChIKeyCKLMZNAUXICCLY-KRWDZBQOSA-N
MW439.47 g/mol
LogP-0.27
Rot. Bonds7

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

N-[2-[(2S)-2-[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide (PubChem CID 164620234) has the molecular formula C22H25N5O5 and a molecular weight of 439.47 g/mol. Its IUPAC name is N-[2-[(2S)-2-[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(2S)-2-[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
PubChem CID164620234
Molecular FormulaC22H25N5O5
Molecular Weight439.47 g/mol
Exact Mass439.19
IUPAC NameN-[2-[(2S)-2-[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
SMILESCN(C)C(=O)CNC(=O)C(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccccc12
InChIInChI=1S/C22H25N5O5/c1-26(2)18(28)12-25-22(32)20(30)17-8-5-11-27(17)19(29)13-24-21(31)15-9-10-23-16-7-4-3-6-14(15)16/h3-4,6-7,9-10,17H,5,8,11-13H2,1-2H3,(H,24,31)(H,25,32)/t17-/m0/s1
InChIKeyCKLMZNAUXICCLY-KRWDZBQOSA-N
XLogP-0.27
TPSA128.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(2S)-2-[2-[(4-fluorophenyl)methylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
CID 164623687
N-[2-[(2S)-2-(2-chloroacetyl)pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
CID 90655562
N-[2-oxo-2-[2-(2-oxopropanoyl)pyrrolidin-1-yl]ethyl]-7-pentoxyquinoline-4-carboxamide
CID 170238094
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-[(2S)-2-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]-7-[2-[(6-hydrazinylpyridine-3-carbonyl)amino]ethoxy]quinoline-4-carboxamide
CID 156869969
N,N-dimethyl-1-(quinoline-5-carbonyl)pyrrolidine-2-carboxamide
CID 42940173
4-[[2-(2-fluorosulfonyloxypyrrolidin-1-yl)-2-oxoethyl]carbamoyl]-6-methoxyquinoline
CID 177168514
8-chloro-N-[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]quinoline-4-carboxamide
CID 78145350
N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxopropan-2-yl]quinoline-4-carboxamide
CID 90655538
N-[2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)-4-azaspiro[2.4]heptan-4-yl]-2-oxoethyl]quinoline-4-carboxamide
CID 166485709

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide?
The IUPAC name of N-[2-[(2S)-2-[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide (CID 164620234) is N-[2-[(2S)-2-[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide.
What is the SMILES notation for N-[2-[(2S)-2-[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide?
The canonical SMILES for N-[2-[(2S)-2-[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide is CN(C)C(=O)CNC(=O)C(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccccc12.
What is the InChIKey of N-[2-[(2S)-2-[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide?
The InChIKey is CKLMZNAUXICCLY-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H25N5O5/c1-26(2)18(28)12-25-22(32)20(30)17-8-5-11-27(17)19(29)13-24-21(31)15-9-10-23-16-7-4-3-6-14(15)16/h3-4,6-7,9-10,17H,5,8,11-13H2,1-2H3,(H,24,31)(H,25,32)/t17-/m0/s1.
What are the key properties of N-[2-[(2S)-2-[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide?
N-[2-[(2S)-2-[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide has a molecular weight of 439.47 g/mol, XLogP of -0.27, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S)-2-[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide is sourced from PubChem (CID 164620234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).