3-[2-[3-[methyl(quinolin-4-ylmethyl)amino]-3-oxopropyl]-5-oxopyrrolidin-2-yl]propanoic acid

C21H25N3O4 — CID 91765299

IUPAC3-[2-[3-[methyl(quinolin-4-ylmethyl)amino]-3-oxopropyl]-5-oxopyrrolidin-2-yl]propanoic acid
SMILESCN(Cc1ccnc2ccccc12)C(=O)CCC1(CCC(=O)O)CCC(=O)N1
InChIInChI=1S/C21H25N3O4/c1-24(14-15-9-13-22-17-5-3-2-4-16(15)17)19(26)7-11-21(12-8-20(27)28)10-6-18(25)23-21/h2-5,9,13H,6-8,10-12,14H2,1H3,(H,23,25)(H,27,28)
InChIKeyJKRZDEADZLDLDV-UHFFFAOYSA-N
MW383.45 g/mol
LogP2.49
Rot. Bonds8

About 3-[2-[3-[methyl(quinolin-4-ylmethyl)amino]-3-oxopropyl]-5-oxopyrrolidin-2-yl]propanoic acid

3-[2-[3-[methyl(quinolin-4-ylmethyl)amino]-3-oxopropyl]-5-oxopyrrolidin-2-yl]propanoic acid (PubChem CID 91765299) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is 3-[2-[3-[methyl(quinolin-4-ylmethyl)amino]-3-oxopropyl]-5-oxopyrrolidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[3-[methyl(quinolin-4-ylmethyl)amino]-3-oxopropyl]-5-oxopyrrolidin-2-yl]propanoic acid
PubChem CID91765299
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name3-[2-[3-[methyl(quinolin-4-ylmethyl)amino]-3-oxopropyl]-5-oxopyrrolidin-2-yl]propanoic acid
SMILESCN(Cc1ccnc2ccccc12)C(=O)CCC1(CCC(=O)O)CCC(=O)N1
InChIInChI=1S/C21H25N3O4/c1-24(14-15-9-13-22-17-5-3-2-4-16(15)17)19(26)7-11-21(12-8-20(27)28)10-6-18(25)23-21/h2-5,9,13H,6-8,10-12,14H2,1H3,(H,23,25)(H,27,28)
InChIKeyJKRZDEADZLDLDV-UHFFFAOYSA-N
XLogP2.49
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2S)-2-benzyl-5-oxopyrrolidin-2-yl]-N-methyl-N-(quinolin-5-ylmethyl)propanamide
CID 26349743
3-(2-benzyl-5-oxopyrrolidin-2-yl)-N-methyl-N-(quinolin-5-ylmethyl)propanamide
CID 45244552
3-[2-[3-[methyl-[(2-methylimidazo[1,2-a]pyridin-3-yl)methyl]amino]-3-oxopropyl]-5-oxopyrrolidin-2-yl]propanoic acid
CID 91777542
N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-3-[5-oxo-2-(thiophen-3-ylmethyl)pyrrolidin-2-yl]propanamide
CID 45185104
3-[2-[(4-methoxynaphthalen-1-yl)methyl]-5-oxopyrrolidin-2-yl]-N-methyl-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]propanamide
CID 135892921
3-[2-[3-[(2-fluorophenyl)methylamino]-3-oxopropyl]-5-oxopyrrolidin-2-yl]propanoic acid
CID 91795378
3-(benzenesulfonyl)-N-methyl-N-(quinolin-5-ylmethyl)propanamide
CID 70709829
4-[amino(quinolin-4-ylmethyl)amino]-4-oxobutanoic acid
CID 174299546
N-methyl-3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-(1,2-oxazol-5-ylmethyl)propanamide
CID 126463504
3-[(2S)-2-(3-methoxy-3-oxopropyl)-5-oxopyrrolidin-2-yl]propanoic acid
CID 124583176
3-[2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methyl-N-[(4-methylphenyl)methyl]propanamide
CID 45168528
3-[2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]propanamide
CID 45179174

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[methyl(quinolin-4-ylmethyl)amino]-3-oxopropyl]-5-oxopyrrolidin-2-yl]propanoic acid?
The IUPAC name of 3-[2-[3-[methyl(quinolin-4-ylmethyl)amino]-3-oxopropyl]-5-oxopyrrolidin-2-yl]propanoic acid (CID 91765299) is 3-[2-[3-[methyl(quinolin-4-ylmethyl)amino]-3-oxopropyl]-5-oxopyrrolidin-2-yl]propanoic acid.
What is the SMILES notation for 3-[2-[3-[methyl(quinolin-4-ylmethyl)amino]-3-oxopropyl]-5-oxopyrrolidin-2-yl]propanoic acid?
The canonical SMILES for 3-[2-[3-[methyl(quinolin-4-ylmethyl)amino]-3-oxopropyl]-5-oxopyrrolidin-2-yl]propanoic acid is CN(Cc1ccnc2ccccc12)C(=O)CCC1(CCC(=O)O)CCC(=O)N1.
What is the InChIKey of 3-[2-[3-[methyl(quinolin-4-ylmethyl)amino]-3-oxopropyl]-5-oxopyrrolidin-2-yl]propanoic acid?
The InChIKey is JKRZDEADZLDLDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-24(14-15-9-13-22-17-5-3-2-4-16(15)17)19(26)7-11-21(12-8-20(27)28)10-6-18(25)23-21/h2-5,9,13H,6-8,10-12,14H2,1H3,(H,23,25)(H,27,28).
What are the key properties of 3-[2-[3-[methyl(quinolin-4-ylmethyl)amino]-3-oxopropyl]-5-oxopyrrolidin-2-yl]propanoic acid?
3-[2-[3-[methyl(quinolin-4-ylmethyl)amino]-3-oxopropyl]-5-oxopyrrolidin-2-yl]propanoic acid has a molecular weight of 383.45 g/mol, XLogP of 2.49, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[methyl(quinolin-4-ylmethyl)amino]-3-oxopropyl]-5-oxopyrrolidin-2-yl]propanoic acid is sourced from PubChem (CID 91765299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).