ethyl 3-quinolin-3-yl-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoate

C27H32N4O3 — CID 54463792

IUPACethyl 3-quinolin-3-yl-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoate
SMILESCCOC(=O)CC(NC(=O)CCCCc1ccc2c(n1)NCCC2)c1cnc2ccccc2c1
InChIInChI=1S/C27H32N4O3/c1-2-34-26(33)17-24(21-16-20-8-3-5-11-23(20)29-18-21)31-25(32)12-6-4-10-22-14-13-19-9-7-15-28-27(19)30-22/h3,5,8,11,13-14,16,18,24H,2,4,6-7,9-10,12,15,17H2,1H3,(H,28,30)(H,31,32)
InChIKeyXDLDYKSQRRNBJI-UHFFFAOYSA-N
MW460.58 g/mol
LogP4.51
Rot. Bonds10

About ethyl 3-quinolin-3-yl-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoate

ethyl 3-quinolin-3-yl-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoate (PubChem CID 54463792) has the molecular formula C27H32N4O3 and a molecular weight of 460.58 g/mol. Its IUPAC name is ethyl 3-quinolin-3-yl-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-quinolin-3-yl-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoate
PubChem CID54463792
Molecular FormulaC27H32N4O3
Molecular Weight460.58 g/mol
Exact Mass460.25
IUPAC Nameethyl 3-quinolin-3-yl-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoate
SMILESCCOC(=O)CC(NC(=O)CCCCc1ccc2c(n1)NCCC2)c1cnc2ccccc2c1
InChIInChI=1S/C27H32N4O3/c1-2-34-26(33)17-24(21-16-20-8-3-5-11-23(20)29-18-21)31-25(32)12-6-4-10-22-14-13-19-9-7-15-28-27(19)30-22/h3,5,8,11,13-14,16,18,24H,2,4,6-7,9-10,12,15,17H2,1H3,(H,28,30)(H,31,32)
InChIKeyXDLDYKSQRRNBJI-UHFFFAOYSA-N
XLogP4.51
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-quinolin-3-yl-3-[[2-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]acetyl]amino]propanoate
CID 70249932
N-(1-quinolin-3-ylpropyl)-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanamide
CID 20691582
3-phenyl-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid
CID 75002097
methyl 3-quinolin-3-yl-3-[1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]piperidin-4-yl]propanoate
CID 42605776
ethyl (3S)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrrolidin-1-yl]-3-quinolin-3-ylpropanoate
CID 70234419
7-quinolin-3-yl-1-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonan-4-one
CID 18680492
(3S)-3-quinolin-3-yl-3-[[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutanecarbonyl]amino]propanoic acid
CID 134514357
3-(4-methoxyphenyl)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid
CID 118721325
(3S)-3-quinolin-3-yl-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid
CID 165121855
(3S)-3-[[3-fluoro-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidine-3-carbonyl]amino]-3-quinolin-3-ylpropanoic acid
CID 134500870
1-quinolin-3-yl-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hept-1-en-3-ol
CID 54062705
ethyl 3-phenyl-3-[[(1S,5R)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]propanoate
CID 175693876

Frequently Asked Questions

What is the IUPAC name of ethyl 3-quinolin-3-yl-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoate?
The IUPAC name of ethyl 3-quinolin-3-yl-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoate (CID 54463792) is ethyl 3-quinolin-3-yl-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoate.
What is the SMILES notation for ethyl 3-quinolin-3-yl-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoate?
The canonical SMILES for ethyl 3-quinolin-3-yl-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoate is CCOC(=O)CC(NC(=O)CCCCc1ccc2c(n1)NCCC2)c1cnc2ccccc2c1.
What is the InChIKey of ethyl 3-quinolin-3-yl-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoate?
The InChIKey is XDLDYKSQRRNBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O3/c1-2-34-26(33)17-24(21-16-20-8-3-5-11-23(20)29-18-21)31-25(32)12-6-4-10-22-14-13-19-9-7-15-28-27(19)30-22/h3,5,8,11,13-14,16,18,24H,2,4,6-7,9-10,12,15,17H2,1H3,(H,28,30)(H,31,32).
What are the key properties of ethyl 3-quinolin-3-yl-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoate?
ethyl 3-quinolin-3-yl-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoate has a molecular weight of 460.58 g/mol, XLogP of 4.51, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-quinolin-3-yl-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoate is sourced from PubChem (CID 54463792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).