2-(2-cyclopropyl-3-methoxyphenyl)-2-[3-[5-(6-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid;ethane

C31H45N3O4 — CID 177029555

About 2-(2-cyclopropyl-3-methoxyphenyl)-2-[3-[5-(6-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid;ethane

2-(2-cyclopropyl-3-methoxyphenyl)-2-[3-[5-(6-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid;ethane (PubChem CID 177029555) has the molecular formula C31H45N3O4 and a molecular weight of 523.72 g/mol. Its IUPAC name is 2-(2-cyclopropyl-3-methoxyphenyl)-2-[3-[5-(6-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid;ethane.

Molecular Properties

• Compound Name: 2-(2-cyclopropyl-3-methoxyphenyl)-2-[3-[5-(6-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid;ethane
• PubChem CID: 177029555
• Molecular Formula: C31H45N3O4
• Molecular Weight: 523.72 g/mol
• Exact Mass: 523.34
• IUPAC Name: 2-(2-cyclopropyl-3-methoxyphenyl)-2-[3-[5-(6-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid;ethane
• SMILES: CC.COc1cccc(C(C(=O)O)N2CC(OCCCCCc3ccc4c(n3)NCC(C)C4)C2)c1C1CC1
• InChI: InChI=1S/C29H39N3O4.C2H6/c1-19-15-21-12-13-22(31-28(21)30-16-19)7-4-3-5-14-36-23-17-32(18-23)27(29(33)34)24-8-6-9-25(35-2)26(24)20-10-11-20;1-2/h6,8-9,12-13,19-20,23,27H,3-5,7,10-11,14-18H2,1-2H3,(H,30,31)(H,33,34);1-2H3
• InChIKey: GSDNAMVDFVQPEY-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 83.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.72
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclopropyl-3-methoxyphenyl)-2-[3-[5-(6-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid;ethane?

The IUPAC name of 2-(2-cyclopropyl-3-methoxyphenyl)-2-[3-[5-(6-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid;ethane (CID 177029555) is 2-(2-cyclopropyl-3-methoxyphenyl)-2-[3-[5-(6-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid;ethane.

What is the SMILES notation for 2-(2-cyclopropyl-3-methoxyphenyl)-2-[3-[5-(6-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid;ethane?

The canonical SMILES for 2-(2-cyclopropyl-3-methoxyphenyl)-2-[3-[5-(6-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid;ethane is CC.COc1cccc(C(C(=O)O)N2CC(OCCCCCc3ccc4c(n3)NCC(C)C4)C2)c1C1CC1.

What is the InChIKey of 2-(2-cyclopropyl-3-methoxyphenyl)-2-[3-[5-(6-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid;ethane?

The InChIKey is GSDNAMVDFVQPEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O4.C2H6/c1-19-15-21-12-13-22(31-28(21)30-16-19)7-4-3-5-14-36-23-17-32(18-23)27(29(33)34)24-8-6-9-25(35-2)26(24)20-10-11-20;1-2/h6,8-9,12-13,19-20,23,27H,3-5,7,10-11,14-18H2,1-2H3,(H,30,31)(H,33,34);1-2H3.

What are the key properties of 2-(2-cyclopropyl-3-methoxyphenyl)-2-[3-[5-(6-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid;ethane?

2-(2-cyclopropyl-3-methoxyphenyl)-2-[3-[5-(6-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid;ethane has a molecular weight of 523.72 g/mol, XLogP of 5.84, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-cyclopropyl-3-methoxyphenyl)-2-[3-[5-(6-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid;ethane is sourced from PubChem (CID 177029555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).