3-[2-methoxy-5-[4-(methoxymethyl)oxan-4-yl]phenyl]-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid

C32H42N4O6 — CID 153388801

About 3-[2-methoxy-5-[4-(methoxymethyl)oxan-4-yl]phenyl]-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid

3-[2-methoxy-5-[4-(methoxymethyl)oxan-4-yl]phenyl]-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid (PubChem CID 153388801) has the molecular formula C32H42N4O6 and a molecular weight of 578.71 g/mol. Its IUPAC name is 3-[2-methoxy-5-[4-(methoxymethyl)oxan-4-yl]phenyl]-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid.

Molecular Properties

• Compound Name: 3-[2-methoxy-5-[4-(methoxymethyl)oxan-4-yl]phenyl]-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid
• PubChem CID: 153388801
• Molecular Formula: C32H42N4O6
• Molecular Weight: 578.71 g/mol
• Exact Mass: 578.31
• IUPAC Name: 3-[2-methoxy-5-[4-(methoxymethyl)oxan-4-yl]phenyl]-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid
• SMILES: COCC1(c2ccc(OC)c(C(CC(=O)O)Cc3cc(OCCc4ccc5c(n4)NCCC5)n(C)n3)c2)CCOCC1
• InChI: InChI=1S/C32H42N4O6/c1-36-29(42-14-10-25-8-6-22-5-4-13-33-31(22)34-25)20-26(35-36)17-23(18-30(37)38)27-19-24(7-9-28(27)40-3)32(21-39-2)11-15-41-16-12-32/h6-9,19-20,23H,4-5,10-18,21H2,1-3H3,(H,33,34)(H,37,38)
• InChIKey: NRCBUSYRYDZTLX-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 116.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.71
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[2-methoxy-5-[4-(methoxymethyl)oxan-4-yl]phenyl]-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid?

The IUPAC name of 3-[2-methoxy-5-[4-(methoxymethyl)oxan-4-yl]phenyl]-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid (CID 153388801) is 3-[2-methoxy-5-[4-(methoxymethyl)oxan-4-yl]phenyl]-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid.

What is the SMILES notation for 3-[2-methoxy-5-[4-(methoxymethyl)oxan-4-yl]phenyl]-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid?

The canonical SMILES for 3-[2-methoxy-5-[4-(methoxymethyl)oxan-4-yl]phenyl]-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid is COCC1(c2ccc(OC)c(C(CC(=O)O)Cc3cc(OCCc4ccc5c(n4)NCCC5)n(C)n3)c2)CCOCC1.

What is the InChIKey of 3-[2-methoxy-5-[4-(methoxymethyl)oxan-4-yl]phenyl]-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid?

The InChIKey is NRCBUSYRYDZTLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N4O6/c1-36-29(42-14-10-25-8-6-22-5-4-13-33-31(22)34-25)20-26(35-36)17-23(18-30(37)38)27-19-24(7-9-28(27)40-3)32(21-39-2)11-15-41-16-12-32/h6-9,19-20,23H,4-5,10-18,21H2,1-3H3,(H,33,34)(H,37,38).

What are the key properties of 3-[2-methoxy-5-[4-(methoxymethyl)oxan-4-yl]phenyl]-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid?

3-[2-methoxy-5-[4-(methoxymethyl)oxan-4-yl]phenyl]-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid has a molecular weight of 578.71 g/mol, XLogP of 4.30, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-methoxy-5-[4-(methoxymethyl)oxan-4-yl]phenyl]-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid is sourced from PubChem (CID 153388801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).