ethyl (3S)-3-[[2-[2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]-3-pyridin-3-ylpropanoate

C26H33N5O4 — CID 86754780

IUPACethyl (3S)-3-[[2-[2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]-3-pyridin-3-ylpropanoate
SMILESCCOC(=O)C[C@H](NC(=O)CN1CCC(CCc2ccc3c(n2)NCCC3)C1=O)c1cccnc1
InChIInChI=1S/C26H33N5O4/c1-2-35-24(33)15-22(20-6-3-12-27-16-20)30-23(32)17-31-14-11-19(26(31)34)8-10-21-9-7-18-5-4-13-28-25(18)29-21/h3,6-7,9,12,16,19,22H,2,4-5,8,10-11,13-15,17H2,1H3,(H,28,29)(H,30,32)/t19?,22-/m0/s1
InChIKeyNHDCHSPXJBYOGU-BPARTEKVSA-N
MW479.58 g/mol
LogP2.43
Rot. Bonds10

About ethyl (3S)-3-[[2-[2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]-3-pyridin-3-ylpropanoate

ethyl (3S)-3-[[2-[2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]-3-pyridin-3-ylpropanoate (PubChem CID 86754780) has the molecular formula C26H33N5O4 and a molecular weight of 479.58 g/mol. Its IUPAC name is ethyl (3S)-3-[[2-[2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]-3-pyridin-3-ylpropanoate.

Molecular Properties

Compound Nameethyl (3S)-3-[[2-[2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]-3-pyridin-3-ylpropanoate
PubChem CID86754780
Molecular FormulaC26H33N5O4
Molecular Weight479.58 g/mol
Exact Mass479.25
IUPAC Nameethyl (3S)-3-[[2-[2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]-3-pyridin-3-ylpropanoate
SMILESCCOC(=O)C[C@H](NC(=O)CN1CCC(CCc2ccc3c(n2)NCCC3)C1=O)c1cccnc1
InChIInChI=1S/C26H33N5O4/c1-2-35-24(33)15-22(20-6-3-12-27-16-20)30-23(32)17-31-14-11-19(26(31)34)8-10-21-9-7-18-5-4-13-28-25(18)29-21/h3,6-7,9,12,16,19,22H,2,4-5,8,10-11,13-15,17H2,1H3,(H,28,29)(H,30,32)/t19?,22-/m0/s1
InChIKeyNHDCHSPXJBYOGU-BPARTEKVSA-N
XLogP2.43
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl (3S)-3-[[2-[2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]-3-pyridin-3-ylpropanoate with MolForge

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Related Compounds

ethyl 2-[2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]acetate
CID 22008742
N-[1-(2,3-dihydro-1-benzofuran-6-yl)-3-oxobutyl]-2-[2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetamide
CID 20641863
(3S)-3-(3-fluoro-4-phenylphenyl)-3-[[2-[(3S)-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]propanoic acid
CID 10007574
1-ethyl-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-2-one
CID 20641785
[[2-[2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino] 5-(1H-indol-3-yl)pentanoate
CID 10118707
ethyl (3S)-3-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]amino]ethylamino]-3-pyridin-3-ylpropanoate
CID 10907367
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
ethyl 3-pyridin-3-yl-4-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]butanoate
CID 91126307
ethyl 3-quinolin-3-yl-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoate
CID 54463792
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 (2S)-2-[[acetyl-[2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]amino]methyl]but-3-ynoate
CID 18394783
ethyl (2S)-2-(2,3-dihydro-1-benzofuran-6-yl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrrolidin-1-yl]propanoate
CID 57008370

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[[2-[2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]-3-pyridin-3-ylpropanoate?
The IUPAC name of ethyl (3S)-3-[[2-[2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]-3-pyridin-3-ylpropanoate (CID 86754780) is ethyl (3S)-3-[[2-[2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]-3-pyridin-3-ylpropanoate.
What is the SMILES notation for ethyl (3S)-3-[[2-[2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]-3-pyridin-3-ylpropanoate?
The canonical SMILES for ethyl (3S)-3-[[2-[2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]-3-pyridin-3-ylpropanoate is CCOC(=O)C[C@H](NC(=O)CN1CCC(CCc2ccc3c(n2)NCCC3)C1=O)c1cccnc1.
What is the InChIKey of ethyl (3S)-3-[[2-[2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]-3-pyridin-3-ylpropanoate?
The InChIKey is NHDCHSPXJBYOGU-BPARTEKVSA-N. The full InChI is InChI=1S/C26H33N5O4/c1-2-35-24(33)15-22(20-6-3-12-27-16-20)30-23(32)17-31-14-11-19(26(31)34)8-10-21-9-7-18-5-4-13-28-25(18)29-21/h3,6-7,9,12,16,19,22H,2,4-5,8,10-11,13-15,17H2,1H3,(H,28,29)(H,30,32)/t19?,22-/m0/s1.
What are the key properties of ethyl (3S)-3-[[2-[2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]-3-pyridin-3-ylpropanoate?
ethyl (3S)-3-[[2-[2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]-3-pyridin-3-ylpropanoate has a molecular weight of 479.58 g/mol, XLogP of 2.43, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[[2-[2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]-3-pyridin-3-ylpropanoate is sourced from PubChem (CID 86754780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).