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

C28H35N3O4 — CID 57008370

IUPACethyl (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
SMILESCCOC(=O)[C@H](CN1CCC(CCCc2ccc3c(n2)NCCC3)C1=O)c1ccc2c(c1)OCC2
InChIInChI=1S/C28H35N3O4/c1-2-34-28(33)24(22-9-8-19-13-16-35-25(19)17-22)18-31-15-12-21(27(31)32)5-3-7-23-11-10-20-6-4-14-29-26(20)30-23/h8-11,17,21,24H,2-7,12-16,18H2,1H3,(H,29,30)/t21?,24-/m1/s1
InChIKeyYZMBKSXZMIZDLE-MQNHUJCZSA-N
MW477.61 g/mol
LogP3.89
Rot. Bonds9

About 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

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 (PubChem CID 57008370) has the molecular formula C28H35N3O4 and a molecular weight of 477.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID57008370
Molecular FormulaC28H35N3O4
Molecular Weight477.61 g/mol
Exact Mass477.26
IUPAC Nameethyl (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
SMILESCCOC(=O)[C@H](CN1CCC(CCCc2ccc3c(n2)NCCC3)C1=O)c1ccc2c(c1)OCC2
InChIInChI=1S/C28H35N3O4/c1-2-34-28(33)24(22-9-8-19-13-16-35-25(19)17-22)18-31-15-12-21(27(31)32)5-3-7-23-11-10-20-6-4-14-29-26(20)30-23/h8-11,17,21,24H,2-7,12-16,18H2,1H3,(H,29,30)/t21?,24-/m1/s1
InChIKeyYZMBKSXZMIZDLE-MQNHUJCZSA-N
XLogP3.89
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
1-ethyl-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-2-one
CID 20641785
(3S)-3-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-yl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrrolidin-1-yl]propanoic acid
CID 54330789
ethyl 2-[2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]acetate
CID 22008742
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 (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
methyl 3-(2,3-dihydro-1-benzofuran-6-yl)-4-[1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]piperidin-4-yl]butanoate
CID 142868490
ethyl (3S)-3-(2,3-dihydro-1-benzofuran-6-yl)-3-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]amino]propylamino]propanoate
CID 15521928
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
3-(6-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrrolidin-1-yl]propanoic acid
CID 56974346
3-(5-methoxy-3-pyridinyl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrrolidin-1-yl]propanoic acid
CID 57066137
ethyl (2R)-2-(2-methoxypyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoate
CID 69396751

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)[C@H](CN1CCC(CCCc2ccc3c(n2)NCCC3)C1=O)c1ccc2c(c1)OCC2.
What is the InChIKey of 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?
The InChIKey is YZMBKSXZMIZDLE-MQNHUJCZSA-N. The full InChI is InChI=1S/C28H35N3O4/c1-2-34-28(33)24(22-9-8-19-13-16-35-25(19)17-22)18-31-15-12-21(27(31)32)5-3-7-23-11-10-20-6-4-14-29-26(20)30-23/h8-11,17,21,24H,2-7,12-16,18H2,1H3,(H,29,30)/t21?,24-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 477.61 g/mol, XLogP of 3.89, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 57008370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).