ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidine-4-carbonyl]amino]propanoate

C28H37FN4O4 — CID 134514582

IUPACethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidine-4-carbonyl]amino]propanoate
SMILESCCOC(=O)C[C@H](NC(=O)C1CCN(CCc2ccc3c(n2)NCCC3)CC1)c1ccc(OC)c(F)c1
InChIInChI=1S/C28H37FN4O4/c1-3-37-26(34)18-24(21-7-9-25(36-2)23(29)17-21)32-28(35)20-10-14-33(15-11-20)16-12-22-8-6-19-5-4-13-30-27(19)31-22/h6-9,17,20,24H,3-5,10-16,18H2,1-2H3,(H,30,31)(H,32,35)/t24-/m0/s1
InChIKeyIYCNBJALXXNPTC-DEOSSOPVSA-N
MW512.63 g/mol
LogP3.65
Rot. Bonds10

About ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidine-4-carbonyl]amino]propanoate

ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidine-4-carbonyl]amino]propanoate (PubChem CID 134514582) has the molecular formula C28H37FN4O4 and a molecular weight of 512.63 g/mol. Its IUPAC name is ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidine-4-carbonyl]amino]propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidine-4-carbonyl]amino]propanoate
PubChem CID134514582
Molecular FormulaC28H37FN4O4
Molecular Weight512.63 g/mol
Exact Mass512.28
IUPAC Nameethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidine-4-carbonyl]amino]propanoate
SMILESCCOC(=O)C[C@H](NC(=O)C1CCN(CCc2ccc3c(n2)NCCC3)CC1)c1ccc(OC)c(F)c1
InChIInChI=1S/C28H37FN4O4/c1-3-37-26(34)18-24(21-7-9-25(36-2)23(29)17-21)32-28(35)20-10-14-33(15-11-20)16-12-22-8-6-19-5-4-13-30-27(19)31-22/h6-9,17,20,24H,3-5,10-16,18H2,1-2H3,(H,30,31)(H,32,35)/t24-/m0/s1
InChIKeyIYCNBJALXXNPTC-DEOSSOPVSA-N
XLogP3.65
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.63
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidine-4-carbonyl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidine-4-carbonyl]amino]propanoate?
The IUPAC name of ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidine-4-carbonyl]amino]propanoate (CID 134514582) is ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidine-4-carbonyl]amino]propanoate.
What is the SMILES notation for ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidine-4-carbonyl]amino]propanoate?
The canonical SMILES for ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidine-4-carbonyl]amino]propanoate is CCOC(=O)C[C@H](NC(=O)C1CCN(CCc2ccc3c(n2)NCCC3)CC1)c1ccc(OC)c(F)c1.
What is the InChIKey of ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidine-4-carbonyl]amino]propanoate?
The InChIKey is IYCNBJALXXNPTC-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H37FN4O4/c1-3-37-26(34)18-24(21-7-9-25(36-2)23(29)17-21)32-28(35)20-10-14-33(15-11-20)16-12-22-8-6-19-5-4-13-30-27(19)31-22/h6-9,17,20,24H,3-5,10-16,18H2,1-2H3,(H,30,31)(H,32,35)/t24-/m0/s1.
What are the key properties of ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidine-4-carbonyl]amino]propanoate?
ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidine-4-carbonyl]amino]propanoate has a molecular weight of 512.63 g/mol, XLogP of 3.65, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidine-4-carbonyl]amino]propanoate is sourced from PubChem (CID 134514582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).