ethyl 3-quinolin-3-yl-3-[[2-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]acetyl]amino]propanoate

C28H33N5O4 — CID 70249932

IUPACethyl 3-quinolin-3-yl-3-[[2-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]acetyl]amino]propanoate
SMILESCCOC(=O)CC(NC(=O)CNC(=O)CCCc1ccc2c(n1)NCCC2)c1cnc2ccccc2c1
InChIInChI=1S/C28H33N5O4/c1-2-37-27(36)16-24(21-15-20-7-3-4-10-23(20)30-17-21)33-26(35)18-31-25(34)11-5-9-22-13-12-19-8-6-14-29-28(19)32-22/h3-4,7,10,12-13,15,17,24H,2,5-6,8-9,11,14,16,18H2,1H3,(H,29,32)(H,31,34)(H,33,35)
InChIKeyMPKBNNQZVTXZJI-UHFFFAOYSA-N
MW503.60 g/mol
LogP3.24
Rot. Bonds11

About ethyl 3-quinolin-3-yl-3-[[2-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]acetyl]amino]propanoate

ethyl 3-quinolin-3-yl-3-[[2-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]acetyl]amino]propanoate (PubChem CID 70249932) has the molecular formula C28H33N5O4 and a molecular weight of 503.60 g/mol. Its IUPAC name is ethyl 3-quinolin-3-yl-3-[[2-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]acetyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-quinolin-3-yl-3-[[2-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]acetyl]amino]propanoate
PubChem CID70249932
Molecular FormulaC28H33N5O4
Molecular Weight503.60 g/mol
Exact Mass503.25
IUPAC Nameethyl 3-quinolin-3-yl-3-[[2-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]acetyl]amino]propanoate
SMILESCCOC(=O)CC(NC(=O)CNC(=O)CCCc1ccc2c(n1)NCCC2)c1cnc2ccccc2c1
InChIInChI=1S/C28H33N5O4/c1-2-37-27(36)16-24(21-15-20-7-3-4-10-23(20)30-17-21)33-26(35)18-31-25(34)11-5-9-22-13-12-19-8-6-14-29-28(19)32-22/h3-4,7,10,12-13,15,17,24H,2,5-6,8-9,11,14,16,18H2,1H3,(H,29,32)(H,31,34)(H,33,35)
InChIKeyMPKBNNQZVTXZJI-UHFFFAOYSA-N
XLogP3.24
TPSA122.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.60
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze ethyl 3-quinolin-3-yl-3-[[2-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]acetyl]amino]propanoate with MolForge

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Related Compounds

ethyl 3-quinolin-3-yl-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoate
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CID 18680492
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CID 70234419
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CID 134514357
3-phenyl-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid
CID 75002097
(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
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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
ethyl (E,3R)-3-(2-propan-2-ylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)non-4-enoate
CID 11224366

Frequently Asked Questions

What is the IUPAC name of ethyl 3-quinolin-3-yl-3-[[2-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]acetyl]amino]propanoate?
The IUPAC name of ethyl 3-quinolin-3-yl-3-[[2-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]acetyl]amino]propanoate (CID 70249932) is ethyl 3-quinolin-3-yl-3-[[2-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]acetyl]amino]propanoate.
What is the SMILES notation for ethyl 3-quinolin-3-yl-3-[[2-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]acetyl]amino]propanoate?
The canonical SMILES for ethyl 3-quinolin-3-yl-3-[[2-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]acetyl]amino]propanoate is CCOC(=O)CC(NC(=O)CNC(=O)CCCc1ccc2c(n1)NCCC2)c1cnc2ccccc2c1.
What is the InChIKey of ethyl 3-quinolin-3-yl-3-[[2-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]acetyl]amino]propanoate?
The InChIKey is MPKBNNQZVTXZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O4/c1-2-37-27(36)16-24(21-15-20-7-3-4-10-23(20)30-17-21)33-26(35)18-31-25(34)11-5-9-22-13-12-19-8-6-14-29-28(19)32-22/h3-4,7,10,12-13,15,17,24H,2,5-6,8-9,11,14,16,18H2,1H3,(H,29,32)(H,31,34)(H,33,35).
What are the key properties of ethyl 3-quinolin-3-yl-3-[[2-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]acetyl]amino]propanoate?
ethyl 3-quinolin-3-yl-3-[[2-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]acetyl]amino]propanoate has a molecular weight of 503.60 g/mol, XLogP of 3.24, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-quinolin-3-yl-3-[[2-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]acetyl]amino]propanoate is sourced from PubChem (CID 70249932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).