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

C27H31N3O3 — CID 91046046

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

ethyl (3S)-3-pyridin-2-yl-4-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]butanoate (PubChem CID 91046046) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is ethyl (3S)-3-pyridin-2-yl-4-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]butanoate.

Molecular Properties

• Compound Name: ethyl (3S)-3-pyridin-2-yl-4-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]butanoate
• PubChem CID: 91046046
• Molecular Formula: C27H31N3O3
• Molecular Weight: 445.56 g/mol
• Exact Mass: 445.24
• IUPAC Name: ethyl (3S)-3-pyridin-2-yl-4-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]butanoate
• SMILES: CCOC(=O)C[C@H](Cc1ccc(OCCc2ccc3c(n2)NCCC3)cc1)c1ccccn1
• InChI: InChI=1S/C27H31N3O3/c1-2-32-26(31)19-22(25-7-3-4-15-28-25)18-20-8-12-24(13-9-20)33-17-14-23-11-10-21-6-5-16-29-27(21)30-23/h3-4,7-13,15,22H,2,5-6,14,16-19H2,1H3,(H,29,30)/t22-/m0/s1
• InChIKey: HWJRRHZQJLKSBU-QFIPXVFZSA-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 (3S)-3-pyridin-2-yl-4-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]butanoate?

The IUPAC name of ethyl (3S)-3-pyridin-2-yl-4-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]butanoate (CID 91046046) is ethyl (3S)-3-pyridin-2-yl-4-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]butanoate.

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

The canonical SMILES for ethyl (3S)-3-pyridin-2-yl-4-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]butanoate is CCOC(=O)C[C@H](Cc1ccc(OCCc2ccc3c(n2)NCCC3)cc1)c1ccccn1.

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

The InChIKey is HWJRRHZQJLKSBU-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H31N3O3/c1-2-32-26(31)19-22(25-7-3-4-15-28-25)18-20-8-12-24(13-9-20)33-17-14-23-11-10-21-6-5-16-29-27(21)30-23/h3-4,7-13,15,22H,2,5-6,14,16-19H2,1H3,(H,29,30)/t22-/m0/s1.

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

ethyl (3S)-3-pyridin-2-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 (3S)-3-pyridin-2-yl-4-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]butanoate is sourced from PubChem (CID 91046046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).