3-[2-[3-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-3-oxopropyl]-5-oxopyrrolidin-2-yl]propanoic acid

C21H30N4O4 — CID 91782530

IUPAC3-[2-[3-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-3-oxopropyl]-5-oxopyrrolidin-2-yl]propanoic acid
SMILESCc1cnccc1N1CCCN(C(=O)CCC2(CCC(=O)O)CCC(=O)N2)CC1
InChIInChI=1S/C21H30N4O4/c1-16-15-22-10-6-17(16)24-11-2-12-25(14-13-24)19(27)4-8-21(9-5-20(28)29)7-3-18(26)23-21/h6,10,15H,2-5,7-9,11-14H2,1H3,(H,23,26)(H,28,29)
InChIKeyJRPHLBBRRLZIMA-UHFFFAOYSA-N
MW402.50 g/mol
LogP1.72
Rot. Bonds7

About 3-[2-[3-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-3-oxopropyl]-5-oxopyrrolidin-2-yl]propanoic acid

3-[2-[3-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-3-oxopropyl]-5-oxopyrrolidin-2-yl]propanoic acid (PubChem CID 91782530) has the molecular formula C21H30N4O4 and a molecular weight of 402.50 g/mol. Its IUPAC name is 3-[2-[3-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-3-oxopropyl]-5-oxopyrrolidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[3-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-3-oxopropyl]-5-oxopyrrolidin-2-yl]propanoic acid
PubChem CID91782530
Molecular FormulaC21H30N4O4
Molecular Weight402.50 g/mol
Exact Mass402.23
IUPAC Name3-[2-[3-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-3-oxopropyl]-5-oxopyrrolidin-2-yl]propanoic acid
SMILESCc1cnccc1N1CCCN(C(=O)CCC2(CCC(=O)O)CCC(=O)N2)CC1
InChIInChI=1S/C21H30N4O4/c1-16-15-22-10-6-17(16)24-11-2-12-25(14-13-24)19(27)4-8-21(9-5-20(28)29)7-3-18(26)23-21/h6,10,15H,2-5,7-9,11-14H2,1H3,(H,23,26)(H,28,29)
InChIKeyJRPHLBBRRLZIMA-UHFFFAOYSA-N
XLogP1.72
TPSA102.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2S)-2-[3-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-3-oxopropyl]-5-oxopyrrolidin-2-yl]propanoic acid
CID 124680237
3-[2-[3-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-3-oxopropyl]-5-oxopyrrolidin-2-yl]propanoic acid
CID 91793379
3-[5-oxo-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]pyrrolidin-2-yl]propanoic acid
CID 91779213
1-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-2-methylsulfanylethanone
CID 70756431
1-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-3-pyridin-3-ylpropan-1-one
CID 70717959
1-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
CID 50978554
5-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-5-[(4-methylphenyl)methyl]pyrrolidin-2-one
CID 45228364
2-[3-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 131934206
1-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-2-(2-phenylimidazol-1-yl)ethanone
CID 72925608
2-(1,3-dihydroisoindol-2-yl)-1-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]ethanone;formic acid
CID 154911934
5-methyl-5-[3-[4-[3-(2-methyl-5-oxopyrrolidin-2-yl)propanoyl]-1,4-diazepan-1-yl]-3-oxopropyl]pyrrolidin-2-one
CID 166221552
5-[3-[4-(2-methylphenyl)piperazin-1-yl]-3-oxopropyl]-5-pyridin-3-ylimidazolidine-2,4-dione
CID 121437579

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-3-oxopropyl]-5-oxopyrrolidin-2-yl]propanoic acid?
The IUPAC name of 3-[2-[3-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-3-oxopropyl]-5-oxopyrrolidin-2-yl]propanoic acid (CID 91782530) is 3-[2-[3-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-3-oxopropyl]-5-oxopyrrolidin-2-yl]propanoic acid.
What is the SMILES notation for 3-[2-[3-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-3-oxopropyl]-5-oxopyrrolidin-2-yl]propanoic acid?
The canonical SMILES for 3-[2-[3-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-3-oxopropyl]-5-oxopyrrolidin-2-yl]propanoic acid is Cc1cnccc1N1CCCN(C(=O)CCC2(CCC(=O)O)CCC(=O)N2)CC1.
What is the InChIKey of 3-[2-[3-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-3-oxopropyl]-5-oxopyrrolidin-2-yl]propanoic acid?
The InChIKey is JRPHLBBRRLZIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O4/c1-16-15-22-10-6-17(16)24-11-2-12-25(14-13-24)19(27)4-8-21(9-5-20(28)29)7-3-18(26)23-21/h6,10,15H,2-5,7-9,11-14H2,1H3,(H,23,26)(H,28,29).
What are the key properties of 3-[2-[3-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-3-oxopropyl]-5-oxopyrrolidin-2-yl]propanoic acid?
3-[2-[3-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-3-oxopropyl]-5-oxopyrrolidin-2-yl]propanoic acid has a molecular weight of 402.50 g/mol, XLogP of 1.72, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-3-oxopropyl]-5-oxopyrrolidin-2-yl]propanoic acid is sourced from PubChem (CID 91782530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).