2-(2-cyclopropyloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid

C29H36N4O4 — CID 135312187

About 2-(2-cyclopropyloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid

2-(2-cyclopropyloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid (PubChem CID 135312187) has the molecular formula C29H36N4O4 and a molecular weight of 504.63 g/mol. Its IUPAC name is 2-(2-cyclopropyloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-(2-cyclopropyloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid
• PubChem CID: 135312187
• Molecular Formula: C29H36N4O4
• Molecular Weight: 504.63 g/mol
• Exact Mass: 504.27
• IUPAC Name: 2-(2-cyclopropyloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid
• SMILES: O=C(O)C(c1ccccc1OC1CC1)N1CC(C(=O)N2CCC(Cc3ccc4c(n3)NCCC4)CC2)C1
• InChI: InChI=1S/C29H36N4O4/c34-28(32-14-11-19(12-15-32)16-22-8-7-20-4-3-13-30-27(20)31-22)21-17-33(18-21)26(29(35)36)24-5-1-2-6-25(24)37-23-9-10-23/h1-2,5-8,19,21,23,26H,3-4,9-18H2,(H,30,31)(H,35,36)
• InChIKey: RJILDIQYEHNBSK-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 95.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.63
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclopropyloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid?

The IUPAC name of 2-(2-cyclopropyloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid (CID 135312187) is 2-(2-cyclopropyloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid.

What is the SMILES notation for 2-(2-cyclopropyloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid?

The canonical SMILES for 2-(2-cyclopropyloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid is O=C(O)C(c1ccccc1OC1CC1)N1CC(C(=O)N2CCC(Cc3ccc4c(n3)NCCC4)CC2)C1.

What is the InChIKey of 2-(2-cyclopropyloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid?

The InChIKey is RJILDIQYEHNBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O4/c34-28(32-14-11-19(12-15-32)16-22-8-7-20-4-3-13-30-27(20)31-22)21-17-33(18-21)26(29(35)36)24-5-1-2-6-25(24)37-23-9-10-23/h1-2,5-8,19,21,23,26H,3-4,9-18H2,(H,30,31)(H,35,36).

What are the key properties of 2-(2-cyclopropyloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid?

2-(2-cyclopropyloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid has a molecular weight of 504.63 g/mol, XLogP of 3.52, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-cyclopropyloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid is sourced from PubChem (CID 135312187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).