1-[2-[2-cyclobutylidene-2-[(2-methylpropan-2-yl)oxy]-1-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]ethyl]-6-methylphenyl]-N-[(3R)-2-methylpentan-3-yl]ethanimine

C41H62N4O2 — CID 177029310

About 1-[2-[2-cyclobutylidene-2-[(2-methylpropan-2-yl)oxy]-1-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]ethyl]-6-methylphenyl]-N-[(3R)-2-methylpentan-3-yl]ethanimine

1-[2-[2-cyclobutylidene-2-[(2-methylpropan-2-yl)oxy]-1-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]ethyl]-6-methylphenyl]-N-[(3R)-2-methylpentan-3-yl]ethanimine (PubChem CID 177029310) has the molecular formula C41H62N4O2 and a molecular weight of 642.97 g/mol. Its IUPAC name is 1-[2-[2-cyclobutylidene-2-[(2-methylpropan-2-yl)oxy]-1-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]ethyl]-6-methylphenyl]-N-[(3R)-2-methylpentan-3-yl]ethanimine.

Molecular Properties

• Compound Name: 1-[2-[2-cyclobutylidene-2-[(2-methylpropan-2-yl)oxy]-1-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]ethyl]-6-methylphenyl]-N-[(3R)-2-methylpentan-3-yl]ethanimine
• PubChem CID: 177029310
• Molecular Formula: C41H62N4O2
• Molecular Weight: 642.97 g/mol
• Exact Mass: 642.49
• IUPAC Name: 1-[2-[2-cyclobutylidene-2-[(2-methylpropan-2-yl)oxy]-1-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]ethyl]-6-methylphenyl]-N-[(3R)-2-methylpentan-3-yl]ethanimine
• SMILES: CC[C@@H](/N=C(\C)c1c(C)cccc1C(C(OC(C)(C)C)=C1CCC1)N1CC(OCCCCCc2ccc3c(n2)NCCC3)C1)C(C)C
• InChI: InChI=1S/C41H62N4O2/c1-9-36(28(2)3)43-30(5)37-29(4)16-13-21-35(37)38(39(31-17-14-18-31)47-41(6,7)8)45-26-34(27-45)46-25-12-10-11-20-33-23-22-32-19-15-24-42-40(32)44-33/h13,16,21-23,28,34,36,38H,9-12,14-15,17-20,24-27H2,1-8H3,(H,42,44)/b43-30+/t36-,38?/m1/s1
• InChIKey: JXXZVTLRSYFJFD-FVRYNIEOSA-N
• XLogP: 9.40
• TPSA: 58.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.97
LogP ≤ 5	9.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-cyclobutylidene-2-[(2-methylpropan-2-yl)oxy]-1-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]ethyl]-6-methylphenyl]-N-[(3R)-2-methylpentan-3-yl]ethanimine?

The IUPAC name of 1-[2-[2-cyclobutylidene-2-[(2-methylpropan-2-yl)oxy]-1-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]ethyl]-6-methylphenyl]-N-[(3R)-2-methylpentan-3-yl]ethanimine (CID 177029310) is 1-[2-[2-cyclobutylidene-2-[(2-methylpropan-2-yl)oxy]-1-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]ethyl]-6-methylphenyl]-N-[(3R)-2-methylpentan-3-yl]ethanimine.

What is the SMILES notation for 1-[2-[2-cyclobutylidene-2-[(2-methylpropan-2-yl)oxy]-1-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]ethyl]-6-methylphenyl]-N-[(3R)-2-methylpentan-3-yl]ethanimine?

The canonical SMILES for 1-[2-[2-cyclobutylidene-2-[(2-methylpropan-2-yl)oxy]-1-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]ethyl]-6-methylphenyl]-N-[(3R)-2-methylpentan-3-yl]ethanimine is CC[C@@H](/N=C(\C)c1c(C)cccc1C(C(OC(C)(C)C)=C1CCC1)N1CC(OCCCCCc2ccc3c(n2)NCCC3)C1)C(C)C.

What is the InChIKey of 1-[2-[2-cyclobutylidene-2-[(2-methylpropan-2-yl)oxy]-1-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]ethyl]-6-methylphenyl]-N-[(3R)-2-methylpentan-3-yl]ethanimine?

The InChIKey is JXXZVTLRSYFJFD-FVRYNIEOSA-N. The full InChI is InChI=1S/C41H62N4O2/c1-9-36(28(2)3)43-30(5)37-29(4)16-13-21-35(37)38(39(31-17-14-18-31)47-41(6,7)8)45-26-34(27-45)46-25-12-10-11-20-33-23-22-32-19-15-24-42-40(32)44-33/h13,16,21-23,28,34,36,38H,9-12,14-15,17-20,24-27H2,1-8H3,(H,42,44)/b43-30+/t36-,38?/m1/s1.

What are the key properties of 1-[2-[2-cyclobutylidene-2-[(2-methylpropan-2-yl)oxy]-1-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]ethyl]-6-methylphenyl]-N-[(3R)-2-methylpentan-3-yl]ethanimine?

1-[2-[2-cyclobutylidene-2-[(2-methylpropan-2-yl)oxy]-1-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]ethyl]-6-methylphenyl]-N-[(3R)-2-methylpentan-3-yl]ethanimine has a molecular weight of 642.97 g/mol, XLogP of 9.40, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-cyclobutylidene-2-[(2-methylpropan-2-yl)oxy]-1-[3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]ethyl]-6-methylphenyl]-N-[(3R)-2-methylpentan-3-yl]ethanimine is sourced from PubChem (CID 177029310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).