2-[6-fluoro-4-methyl-1-(3-methyloxetan-3-yl)-3-propan-2-yl-3,4-dihydroisoquinolin-8-yl]-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid

C35H47FN4O4 — CID 177029579

About 2-[6-fluoro-4-methyl-1-(3-methyloxetan-3-yl)-3-propan-2-yl-3,4-dihydroisoquinolin-8-yl]-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid

2-[6-fluoro-4-methyl-1-(3-methyloxetan-3-yl)-3-propan-2-yl-3,4-dihydroisoquinolin-8-yl]-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid (PubChem CID 177029579) has the molecular formula C35H47FN4O4 and a molecular weight of 606.78 g/mol. Its IUPAC name is 2-[6-fluoro-4-methyl-1-(3-methyloxetan-3-yl)-3-propan-2-yl-3,4-dihydroisoquinolin-8-yl]-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[6-fluoro-4-methyl-1-(3-methyloxetan-3-yl)-3-propan-2-yl-3,4-dihydroisoquinolin-8-yl]-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid
• PubChem CID: 177029579
• Molecular Formula: C35H47FN4O4
• Molecular Weight: 606.78 g/mol
• Exact Mass: 606.36
• IUPAC Name: 2-[6-fluoro-4-methyl-1-(3-methyloxetan-3-yl)-3-propan-2-yl-3,4-dihydroisoquinolin-8-yl]-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid
• SMILES: CC(C)C1N=C(C2(C)COC2)c2c(cc(F)cc2C(C(=O)O)N2CC(OCCCCCc3ccc4c(n3)NCCC4)C2)C1C
• InChI: InChI=1S/C35H47FN4O4/c1-21(2)30-22(3)27-15-24(36)16-28(29(27)32(39-30)35(4)19-43-20-35)31(34(41)42)40-17-26(18-40)44-14-7-5-6-10-25-12-11-23-9-8-13-37-33(23)38-25/h11-12,15-16,21-22,26,30-31H,5-10,13-14,17-20H2,1-4H3,(H,37,38)(H,41,42)
• InChIKey: GCPOIBDEAUMVGY-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 96.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.78
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-fluoro-4-methyl-1-(3-methyloxetan-3-yl)-3-propan-2-yl-3,4-dihydroisoquinolin-8-yl]-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid?

The IUPAC name of 2-[6-fluoro-4-methyl-1-(3-methyloxetan-3-yl)-3-propan-2-yl-3,4-dihydroisoquinolin-8-yl]-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid (CID 177029579) is 2-[6-fluoro-4-methyl-1-(3-methyloxetan-3-yl)-3-propan-2-yl-3,4-dihydroisoquinolin-8-yl]-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid.

What is the SMILES notation for 2-[6-fluoro-4-methyl-1-(3-methyloxetan-3-yl)-3-propan-2-yl-3,4-dihydroisoquinolin-8-yl]-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid?

The canonical SMILES for 2-[6-fluoro-4-methyl-1-(3-methyloxetan-3-yl)-3-propan-2-yl-3,4-dihydroisoquinolin-8-yl]-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid is CC(C)C1N=C(C2(C)COC2)c2c(cc(F)cc2C(C(=O)O)N2CC(OCCCCCc3ccc4c(n3)NCCC4)C2)C1C.

What is the InChIKey of 2-[6-fluoro-4-methyl-1-(3-methyloxetan-3-yl)-3-propan-2-yl-3,4-dihydroisoquinolin-8-yl]-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid?

The InChIKey is GCPOIBDEAUMVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47FN4O4/c1-21(2)30-22(3)27-15-24(36)16-28(29(27)32(39-30)35(4)19-43-20-35)31(34(41)42)40-17-26(18-40)44-14-7-5-6-10-25-12-11-23-9-8-13-37-33(23)38-25/h11-12,15-16,21-22,26,30-31H,5-10,13-14,17-20H2,1-4H3,(H,37,38)(H,41,42).

What are the key properties of 2-[6-fluoro-4-methyl-1-(3-methyloxetan-3-yl)-3-propan-2-yl-3,4-dihydroisoquinolin-8-yl]-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid?

2-[6-fluoro-4-methyl-1-(3-methyloxetan-3-yl)-3-propan-2-yl-3,4-dihydroisoquinolin-8-yl]-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid has a molecular weight of 606.78 g/mol, XLogP of 5.79, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-fluoro-4-methyl-1-(3-methyloxetan-3-yl)-3-propan-2-yl-3,4-dihydroisoquinolin-8-yl]-2-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid is sourced from PubChem (CID 177029579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).