tert-butyl 3-(3-fluoro-4-methoxyphenyl)-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]propanoate

C29H40FN3O3 — CID 134514704

IUPACtert-butyl 3-(3-fluoro-4-methoxyphenyl)-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]propanoate
SMILESCOc1ccc(C(CC(=O)OC(C)(C)C)N2CCC(CCc3ccc4c(n3)NCCC4)CC2)cc1F
InChIInChI=1S/C29H40FN3O3/c1-29(2,3)36-27(34)19-25(22-9-12-26(35-4)24(30)18-22)33-16-13-20(14-17-33)7-10-23-11-8-21-6-5-15-31-28(21)32-23/h8-9,11-12,18,20,25H,5-7,10,13-17,19H2,1-4H3,(H,31,32)
InChIKeyKPXSGIUNEKNOAD-UHFFFAOYSA-N
MW497.66 g/mol
LogP5.71
Rot. Bonds8

About tert-butyl 3-(3-fluoro-4-methoxyphenyl)-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]propanoate

tert-butyl 3-(3-fluoro-4-methoxyphenyl)-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]propanoate (PubChem CID 134514704) has the molecular formula C29H40FN3O3 and a molecular weight of 497.66 g/mol. Its IUPAC name is tert-butyl 3-(3-fluoro-4-methoxyphenyl)-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-(3-fluoro-4-methoxyphenyl)-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]propanoate
PubChem CID134514704
Molecular FormulaC29H40FN3O3
Molecular Weight497.66 g/mol
Exact Mass497.31
IUPAC Nametert-butyl 3-(3-fluoro-4-methoxyphenyl)-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]propanoate
SMILESCOc1ccc(C(CC(=O)OC(C)(C)C)N2CCC(CCc3ccc4c(n3)NCCC4)CC2)cc1F
InChIInChI=1S/C29H40FN3O3/c1-29(2,3)36-27(34)19-25(22-9-12-26(35-4)24(30)18-22)33-16-13-20(14-17-33)7-10-23-11-8-21-6-5-15-31-28(21)32-23/h8-9,11-12,18,20,25H,5-7,10,13-17,19H2,1-4H3,(H,31,32)
InChIKeyKPXSGIUNEKNOAD-UHFFFAOYSA-N
XLogP5.71
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.66
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-fluoro-4-methoxyphenyl)-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]propanoate?
The IUPAC name of tert-butyl 3-(3-fluoro-4-methoxyphenyl)-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]propanoate (CID 134514704) is tert-butyl 3-(3-fluoro-4-methoxyphenyl)-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]propanoate.
What is the SMILES notation for tert-butyl 3-(3-fluoro-4-methoxyphenyl)-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]propanoate?
The canonical SMILES for tert-butyl 3-(3-fluoro-4-methoxyphenyl)-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]propanoate is COc1ccc(C(CC(=O)OC(C)(C)C)N2CCC(CCc3ccc4c(n3)NCCC4)CC2)cc1F.
What is the InChIKey of tert-butyl 3-(3-fluoro-4-methoxyphenyl)-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]propanoate?
The InChIKey is KPXSGIUNEKNOAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40FN3O3/c1-29(2,3)36-27(34)19-25(22-9-12-26(35-4)24(30)18-22)33-16-13-20(14-17-33)7-10-23-11-8-21-6-5-15-31-28(21)32-23/h8-9,11-12,18,20,25H,5-7,10,13-17,19H2,1-4H3,(H,31,32).
What are the key properties of tert-butyl 3-(3-fluoro-4-methoxyphenyl)-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]propanoate?
tert-butyl 3-(3-fluoro-4-methoxyphenyl)-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]propanoate has a molecular weight of 497.66 g/mol, XLogP of 5.71, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-fluoro-4-methoxyphenyl)-3-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidin-1-yl]propanoate is sourced from PubChem (CID 134514704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).