3-[[1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoyl]-3,4-dihydro-2H-quinoline-3-carbonyl]amino]propanoic acid

C29H35N3O6 — CID 22612016

IUPAC3-[[1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoyl]-3,4-dihydro-2H-quinoline-3-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)C1Cc2ccccc2N(C(=O)CCC2CCN(C(=O)OCc3ccccc3)CC2)C1
InChIInChI=1S/C29H35N3O6/c33-26(11-10-21-13-16-31(17-14-21)29(37)38-20-22-6-2-1-3-7-22)32-19-24(28(36)30-15-12-27(34)35)18-23-8-4-5-9-25(23)32/h1-9,21,24H,10-20H2,(H,30,36)(H,34,35)
InChIKeyJZARDDCFEFJUGG-UHFFFAOYSA-N
MW521.61 g/mol
LogP3.61
Rot. Bonds9

About 3-[[1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoyl]-3,4-dihydro-2H-quinoline-3-carbonyl]amino]propanoic acid

3-[[1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoyl]-3,4-dihydro-2H-quinoline-3-carbonyl]amino]propanoic acid (PubChem CID 22612016) has the molecular formula C29H35N3O6 and a molecular weight of 521.61 g/mol. Its IUPAC name is 3-[[1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoyl]-3,4-dihydro-2H-quinoline-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoyl]-3,4-dihydro-2H-quinoline-3-carbonyl]amino]propanoic acid
PubChem CID22612016
Molecular FormulaC29H35N3O6
Molecular Weight521.61 g/mol
Exact Mass521.25
IUPAC Name3-[[1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoyl]-3,4-dihydro-2H-quinoline-3-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)C1Cc2ccccc2N(C(=O)CCC2CCN(C(=O)OCc3ccccc3)CC2)C1
InChIInChI=1S/C29H35N3O6/c33-26(11-10-21-13-16-31(17-14-21)29(37)38-20-22-6-2-1-3-7-22)32-19-24(28(36)30-15-12-27(34)35)18-23-8-4-5-9-25(23)32/h1-9,21,24H,10-20H2,(H,30,36)(H,34,35)
InChIKeyJZARDDCFEFJUGG-UHFFFAOYSA-N
XLogP3.61
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.61
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoyl]-3,4-dihydro-2H-quinoline-3-carbonyl]amino]propanoic acid with MolForge

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Related Compounds

benzyl 4-[3-[3-[(3-ethoxy-3-oxopropyl)carbamoyl]-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]piperidine-1-carboxylate
CID 22611879
benzyl (3S)-3-(methoxymethylcarbamoyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 70086052
benzyl 4-(3-hydrazinyl-3-oxopropyl)piperidine-1-carboxylate
CID 11335745
benzyl 4-(3-aminosulfanyl-3-oxopropyl)piperidine-1-carboxylate
CID 18969275
benzyl 4-(2-chloroethyl)piperidine-1-carboxylate
CID 71646574
benzyl 4-(3-ethoxy-3-oxopropyl)piperidine-1-carboxylate
CID 14989191
benzyl 4-(2-chloroethylcarbamoyl)piperidine-1-carboxylate
CID 3416715
benzyl 4-(3-oxo-3-phenylpropyl)piperidine-1-carboxylate
CID 18187454
benzyl 4-(2-aminoethyl)piperidine-1-carboxylate
CID 22405759
benzyl 3-acetyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 54108508
(2S)-2-acetamido-3-[[(3R)-1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoyl]piperidine-3-carbonyl]amino]propanoic acid
CID 86584072
benzyl 4-[2-[ethyl(methyl)amino]ethylcarbamoyl]piperidine-1-carboxylate
CID 60592903

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoyl]-3,4-dihydro-2H-quinoline-3-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoyl]-3,4-dihydro-2H-quinoline-3-carbonyl]amino]propanoic acid (CID 22612016) is 3-[[1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoyl]-3,4-dihydro-2H-quinoline-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoyl]-3,4-dihydro-2H-quinoline-3-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoyl]-3,4-dihydro-2H-quinoline-3-carbonyl]amino]propanoic acid is O=C(O)CCNC(=O)C1Cc2ccccc2N(C(=O)CCC2CCN(C(=O)OCc3ccccc3)CC2)C1.
What is the InChIKey of 3-[[1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoyl]-3,4-dihydro-2H-quinoline-3-carbonyl]amino]propanoic acid?
The InChIKey is JZARDDCFEFJUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O6/c33-26(11-10-21-13-16-31(17-14-21)29(37)38-20-22-6-2-1-3-7-22)32-19-24(28(36)30-15-12-27(34)35)18-23-8-4-5-9-25(23)32/h1-9,21,24H,10-20H2,(H,30,36)(H,34,35).
What are the key properties of 3-[[1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoyl]-3,4-dihydro-2H-quinoline-3-carbonyl]amino]propanoic acid?
3-[[1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoyl]-3,4-dihydro-2H-quinoline-3-carbonyl]amino]propanoic acid has a molecular weight of 521.61 g/mol, XLogP of 3.61, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoyl]-3,4-dihydro-2H-quinoline-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 22612016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).