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

C30H39N3O4 — CID 142868490

IUPACmethyl 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
SMILESCOC(=O)CC(CC1CCN(C(=O)CCCc2ccc3c(n2)NCCC3)CC1)c1ccc2c(c1)OCC2
InChIInChI=1S/C30H39N3O4/c1-36-29(35)20-25(24-8-7-22-13-17-37-27(22)19-24)18-21-11-15-33(16-12-21)28(34)6-2-5-26-10-9-23-4-3-14-31-30(23)32-26/h7-10,19,21,25H,2-6,11-18,20H2,1H3,(H,31,32)
InChIKeyBPWSRVFRPZHPQE-UHFFFAOYSA-N
MW505.66 g/mol
LogP4.67
Rot. Bonds9

About 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

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 (PubChem CID 142868490) has the molecular formula C30H39N3O4 and a molecular weight of 505.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID142868490
Molecular FormulaC30H39N3O4
Molecular Weight505.66 g/mol
Exact Mass505.29
IUPAC Namemethyl 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
SMILESCOC(=O)CC(CC1CCN(C(=O)CCCc2ccc3c(n2)NCCC3)CC1)c1ccc2c(c1)OCC2
InChIInChI=1S/C30H39N3O4/c1-36-29(35)20-25(24-8-7-22-13-17-37-27(22)19-24)18-21-11-15-33(16-12-21)28(34)6-2-5-26-10-9-23-4-3-14-31-30(23)32-26/h7-10,19,21,25H,2-6,11-18,20H2,1H3,(H,31,32)
InChIKeyBPWSRVFRPZHPQE-UHFFFAOYSA-N
XLogP4.67
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.66
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

methyl 3-(3-fluoro-4-phenylphenyl)-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoate
CID 42606704
3-(3,5-difluorophenyl)-4-[1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]piperidin-4-yl]butanoic acid
CID 10028348
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
methyl 4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]butanoate
CID 42606702
3-(6-methoxy-3-pyridinyl)-3-[1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]piperidin-4-yl]propanoic acid
CID 10253985
3-pyridin-3-yl-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoic acid
CID 10026044
3-[4-[2-(2-acetylsulfanylethoxy)ethoxy]-3-methoxyphenyl]-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoic acid
CID 87453923
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
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
methyl 3-[4-[2-[2-(2-acetylsulfanylethoxy)ethoxy]ethoxy]-3-methoxyphenyl]-4-[(2S)-2-methyl-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoate
CID 143097255
methyl (3R)-3-(3-bromo-5-morpholin-4-ylphenyl)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate
CID 118978119
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)CC(CC1CCN(C(=O)CCCc2ccc3c(n2)NCCC3)CC1)c1ccc2c(c1)OCC2.
What is the InChIKey of 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?
The InChIKey is BPWSRVFRPZHPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O4/c1-36-29(35)20-25(24-8-7-22-13-17-37-27(22)19-24)18-21-11-15-33(16-12-21)28(34)6-2-5-26-10-9-23-4-3-14-31-30(23)32-26/h7-10,19,21,25H,2-6,11-18,20H2,1H3,(H,31,32).
What are the key properties of 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?
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 has a molecular weight of 505.66 g/mol, XLogP of 4.67, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142868490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).