ethyl 3-pyridin-3-yl-4-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]butanoate

C27H31N3O3 — CID 91126307

About ethyl 3-pyridin-3-yl-4-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]butanoate

ethyl 3-pyridin-3-yl-4-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]butanoate (PubChem CID 91126307) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is ethyl 3-pyridin-3-yl-4-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]butanoate.

Molecular Properties

• Compound Name: ethyl 3-pyridin-3-yl-4-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]butanoate
• PubChem CID: 91126307
• Molecular Formula: C27H31N3O3
• Molecular Weight: 445.56 g/mol
• Exact Mass: 445.24
• IUPAC Name: ethyl 3-pyridin-3-yl-4-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]butanoate
• SMILES: CCOC(=O)CC(Cc1ccc(OCCc2ccc3c(n2)NCCC3)cc1)c1cccnc1
• InChI: InChI=1S/C27H31N3O3/c1-2-32-26(31)18-23(22-6-3-14-28-19-22)17-20-7-11-25(12-8-20)33-16-13-24-10-9-21-5-4-15-29-27(21)30-24/h3,6-12,14,19,23H,2,4-5,13,15-18H2,1H3,(H,29,30)
• InChIKey: GCPRTTMPIPCGTD-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 73.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.56
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 3-pyridin-3-yl-4-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]butanoate?

The IUPAC name of ethyl 3-pyridin-3-yl-4-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]butanoate (CID 91126307) is ethyl 3-pyridin-3-yl-4-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]butanoate.

What is the SMILES notation for ethyl 3-pyridin-3-yl-4-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]butanoate?

The canonical SMILES for ethyl 3-pyridin-3-yl-4-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]butanoate is CCOC(=O)CC(Cc1ccc(OCCc2ccc3c(n2)NCCC3)cc1)c1cccnc1.

What is the InChIKey of ethyl 3-pyridin-3-yl-4-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]butanoate?

The InChIKey is GCPRTTMPIPCGTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3/c1-2-32-26(31)18-23(22-6-3-14-28-19-22)17-20-7-11-25(12-8-20)33-16-13-24-10-9-21-5-4-15-29-27(21)30-24/h3,6-12,14,19,23H,2,4-5,13,15-18H2,1H3,(H,29,30).

What are the key properties of ethyl 3-pyridin-3-yl-4-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]butanoate?

ethyl 3-pyridin-3-yl-4-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]butanoate has a molecular weight of 445.56 g/mol, XLogP of 4.74, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-pyridin-3-yl-4-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]butanoate is sourced from PubChem (CID 91126307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).