2-[1-[[8-[2-methyl-3-[7-(2-morpholin-4-ylethoxy)naphthalen-2-yl]anilino]-1,7-naphthyridin-3-yl]methyl]piperidin-2-yl]acetic acid

C39H43N5O4 — CID 175603169

About 2-[1-[[8-[2-methyl-3-[7-(2-morpholin-4-ylethoxy)naphthalen-2-yl]anilino]-1,7-naphthyridin-3-yl]methyl]piperidin-2-yl]acetic acid

2-[1-[[8-[2-methyl-3-[7-(2-morpholin-4-ylethoxy)naphthalen-2-yl]anilino]-1,7-naphthyridin-3-yl]methyl]piperidin-2-yl]acetic acid (PubChem CID 175603169) has the molecular formula C39H43N5O4 and a molecular weight of 645.80 g/mol. Its IUPAC name is 2-[1-[[8-[2-methyl-3-[7-(2-morpholin-4-ylethoxy)naphthalen-2-yl]anilino]-1,7-naphthyridin-3-yl]methyl]piperidin-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[[8-[2-methyl-3-[7-(2-morpholin-4-ylethoxy)naphthalen-2-yl]anilino]-1,7-naphthyridin-3-yl]methyl]piperidin-2-yl]acetic acid
• PubChem CID: 175603169
• Molecular Formula: C39H43N5O4
• Molecular Weight: 645.80 g/mol
• Exact Mass: 645.33
• IUPAC Name: 2-[1-[[8-[2-methyl-3-[7-(2-morpholin-4-ylethoxy)naphthalen-2-yl]anilino]-1,7-naphthyridin-3-yl]methyl]piperidin-2-yl]acetic acid
• SMILES: Cc1c(Nc2nccc3cc(CN4CCCCC4CC(=O)O)cnc23)cccc1-c1ccc2ccc(OCCN3CCOCC3)cc2c1
• InChI: InChI=1S/C39H43N5O4/c1-27-35(30-9-8-29-10-11-34(23-32(29)22-30)48-20-17-43-15-18-47-19-16-43)6-4-7-36(27)42-39-38-31(12-13-40-39)21-28(25-41-38)26-44-14-3-2-5-33(44)24-37(45)46/h4,6-13,21-23,25,33H,2-3,5,14-20,24,26H2,1H3,(H,40,42)(H,45,46)
• InChIKey: VSDPHLRCIOBBOP-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 100.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.80
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[8-[2-methyl-3-[7-(2-morpholin-4-ylethoxy)naphthalen-2-yl]anilino]-1,7-naphthyridin-3-yl]methyl]piperidin-2-yl]acetic acid?

The IUPAC name of 2-[1-[[8-[2-methyl-3-[7-(2-morpholin-4-ylethoxy)naphthalen-2-yl]anilino]-1,7-naphthyridin-3-yl]methyl]piperidin-2-yl]acetic acid (CID 175603169) is 2-[1-[[8-[2-methyl-3-[7-(2-morpholin-4-ylethoxy)naphthalen-2-yl]anilino]-1,7-naphthyridin-3-yl]methyl]piperidin-2-yl]acetic acid.

What is the SMILES notation for 2-[1-[[8-[2-methyl-3-[7-(2-morpholin-4-ylethoxy)naphthalen-2-yl]anilino]-1,7-naphthyridin-3-yl]methyl]piperidin-2-yl]acetic acid?

The canonical SMILES for 2-[1-[[8-[2-methyl-3-[7-(2-morpholin-4-ylethoxy)naphthalen-2-yl]anilino]-1,7-naphthyridin-3-yl]methyl]piperidin-2-yl]acetic acid is Cc1c(Nc2nccc3cc(CN4CCCCC4CC(=O)O)cnc23)cccc1-c1ccc2ccc(OCCN3CCOCC3)cc2c1.

What is the InChIKey of 2-[1-[[8-[2-methyl-3-[7-(2-morpholin-4-ylethoxy)naphthalen-2-yl]anilino]-1,7-naphthyridin-3-yl]methyl]piperidin-2-yl]acetic acid?

The InChIKey is VSDPHLRCIOBBOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43N5O4/c1-27-35(30-9-8-29-10-11-34(23-32(29)22-30)48-20-17-43-15-18-47-19-16-43)6-4-7-36(27)42-39-38-31(12-13-40-39)21-28(25-41-38)26-44-14-3-2-5-33(44)24-37(45)46/h4,6-13,21-23,25,33H,2-3,5,14-20,24,26H2,1H3,(H,40,42)(H,45,46).

What are the key properties of 2-[1-[[8-[2-methyl-3-[7-(2-morpholin-4-ylethoxy)naphthalen-2-yl]anilino]-1,7-naphthyridin-3-yl]methyl]piperidin-2-yl]acetic acid?

2-[1-[[8-[2-methyl-3-[7-(2-morpholin-4-ylethoxy)naphthalen-2-yl]anilino]-1,7-naphthyridin-3-yl]methyl]piperidin-2-yl]acetic acid has a molecular weight of 645.80 g/mol, XLogP of 7.04, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[8-[2-methyl-3-[7-(2-morpholin-4-ylethoxy)naphthalen-2-yl]anilino]-1,7-naphthyridin-3-yl]methyl]piperidin-2-yl]acetic acid is sourced from PubChem (CID 175603169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).