3-(2,4-dimethoxypyrimidin-5-yl)-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoic acid

C26H35N5O5 — CID 10074600

IUPAC3-(2,4-dimethoxypyrimidin-5-yl)-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoic acid
SMILESCOc1ncc(C(CC(=O)O)CC2CCN(C(=O)CCc3ccc4c(n3)NCCC4)CC2)c(OC)n1
InChIInChI=1S/C26H35N5O5/c1-35-25-21(16-28-26(30-25)36-2)19(15-23(33)34)14-17-9-12-31(13-10-17)22(32)8-7-20-6-5-18-4-3-11-27-24(18)29-20/h5-6,16-17,19H,3-4,7-15H2,1-2H3,(H,27,29)(H,33,34)
InChIKeyHRJYJLGVTFNBBO-UHFFFAOYSA-N
MW497.60 g/mol
LogP3.07
Rot. Bonds10

About 3-(2,4-dimethoxypyrimidin-5-yl)-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoic acid

3-(2,4-dimethoxypyrimidin-5-yl)-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoic acid (PubChem CID 10074600) has the molecular formula C26H35N5O5 and a molecular weight of 497.60 g/mol. Its IUPAC name is 3-(2,4-dimethoxypyrimidin-5-yl)-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoic acid.

Molecular Properties

Compound Name3-(2,4-dimethoxypyrimidin-5-yl)-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoic acid
PubChem CID10074600
Molecular FormulaC26H35N5O5
Molecular Weight497.60 g/mol
Exact Mass497.26
IUPAC Name3-(2,4-dimethoxypyrimidin-5-yl)-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoic acid
SMILESCOc1ncc(C(CC(=O)O)CC2CCN(C(=O)CCc3ccc4c(n3)NCCC4)CC2)c(OC)n1
InChIInChI=1S/C26H35N5O5/c1-35-25-21(16-28-26(30-25)36-2)19(15-23(33)34)14-17-9-12-31(13-10-17)22(32)8-7-20-6-5-18-4-3-11-27-24(18)29-20/h5-6,16-17,19H,3-4,7-15H2,1-2H3,(H,27,29)(H,33,34)
InChIKeyHRJYJLGVTFNBBO-UHFFFAOYSA-N
XLogP3.07
TPSA126.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethoxypyrimidin-5-yl)-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoic acid?
The IUPAC name of 3-(2,4-dimethoxypyrimidin-5-yl)-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoic acid (CID 10074600) is 3-(2,4-dimethoxypyrimidin-5-yl)-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoic acid.
What is the SMILES notation for 3-(2,4-dimethoxypyrimidin-5-yl)-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoic acid?
The canonical SMILES for 3-(2,4-dimethoxypyrimidin-5-yl)-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoic acid is COc1ncc(C(CC(=O)O)CC2CCN(C(=O)CCc3ccc4c(n3)NCCC4)CC2)c(OC)n1.
What is the InChIKey of 3-(2,4-dimethoxypyrimidin-5-yl)-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoic acid?
The InChIKey is HRJYJLGVTFNBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O5/c1-35-25-21(16-28-26(30-25)36-2)19(15-23(33)34)14-17-9-12-31(13-10-17)22(32)8-7-20-6-5-18-4-3-11-27-24(18)29-20/h5-6,16-17,19H,3-4,7-15H2,1-2H3,(H,27,29)(H,33,34).
What are the key properties of 3-(2,4-dimethoxypyrimidin-5-yl)-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoic acid?
3-(2,4-dimethoxypyrimidin-5-yl)-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoic acid has a molecular weight of 497.60 g/mol, XLogP of 3.07, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethoxypyrimidin-5-yl)-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoic acid is sourced from PubChem (CID 10074600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).