methyl 3-(3-fluoro-4-methoxyphenyl)-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoate

C28H36FN3O4 — CID 42606815

IUPACmethyl 3-(3-fluoro-4-methoxyphenyl)-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoate
SMILESCOC(=O)CC(CC1CCN(C(=O)CCc2ccc3c(n2)NCCC3)CC1)c1ccc(OC)c(F)c1
InChIInChI=1S/C28H36FN3O4/c1-35-25-9-6-21(17-24(25)29)22(18-27(34)36-2)16-19-11-14-32(15-12-19)26(33)10-8-23-7-5-20-4-3-13-30-28(20)31-23/h5-7,9,17,19,22H,3-4,8,10-16,18H2,1-2H3,(H,30,31)
InChIKeyQGNKFZGQEXGBQA-UHFFFAOYSA-N
MW497.61 g/mol
LogP4.50
Rot. Bonds9

About methyl 3-(3-fluoro-4-methoxyphenyl)-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoate

methyl 3-(3-fluoro-4-methoxyphenyl)-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoate (PubChem CID 42606815) has the molecular formula C28H36FN3O4 and a molecular weight of 497.61 g/mol. Its IUPAC name is methyl 3-(3-fluoro-4-methoxyphenyl)-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoate.

Molecular Properties

Compound Namemethyl 3-(3-fluoro-4-methoxyphenyl)-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoate
PubChem CID42606815
Molecular FormulaC28H36FN3O4
Molecular Weight497.61 g/mol
Exact Mass497.27
IUPAC Namemethyl 3-(3-fluoro-4-methoxyphenyl)-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoate
SMILESCOC(=O)CC(CC1CCN(C(=O)CCc2ccc3c(n2)NCCC3)CC1)c1ccc(OC)c(F)c1
InChIInChI=1S/C28H36FN3O4/c1-35-25-9-6-21(17-24(25)29)22(18-27(34)36-2)16-19-11-14-32(15-12-19)26(33)10-8-23-7-5-20-4-3-13-30-28(20)31-23/h5-7,9,17,19,22H,3-4,8,10-16,18H2,1-2H3,(H,30,31)
InChIKeyQGNKFZGQEXGBQA-UHFFFAOYSA-N
XLogP4.50
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.61
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-fluoro-4-methoxyphenyl)-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoate?
The IUPAC name of methyl 3-(3-fluoro-4-methoxyphenyl)-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoate (CID 42606815) is methyl 3-(3-fluoro-4-methoxyphenyl)-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoate.
What is the SMILES notation for methyl 3-(3-fluoro-4-methoxyphenyl)-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoate?
The canonical SMILES for methyl 3-(3-fluoro-4-methoxyphenyl)-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoate is COC(=O)CC(CC1CCN(C(=O)CCc2ccc3c(n2)NCCC3)CC1)c1ccc(OC)c(F)c1.
What is the InChIKey of methyl 3-(3-fluoro-4-methoxyphenyl)-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoate?
The InChIKey is QGNKFZGQEXGBQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FN3O4/c1-35-25-9-6-21(17-24(25)29)22(18-27(34)36-2)16-19-11-14-32(15-12-19)26(33)10-8-23-7-5-20-4-3-13-30-28(20)31-23/h5-7,9,17,19,22H,3-4,8,10-16,18H2,1-2H3,(H,30,31).
What are the key properties of methyl 3-(3-fluoro-4-methoxyphenyl)-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoate?
methyl 3-(3-fluoro-4-methoxyphenyl)-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoate has a molecular weight of 497.61 g/mol, XLogP of 4.50, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-fluoro-4-methoxyphenyl)-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoate is sourced from PubChem (CID 42606815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).