2-(3-ethylphenyl)-2-[3-[5-(1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid

C26H35N3O3 — CID 177029351

IUPAC2-(3-ethylphenyl)-2-[3-[5-(1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid
SMILESCCc1cccc(C(C(=O)O)N2CC(OCCCCCC3CCc4cccnc4N3)C2)c1
InChIInChI=1S/C26H35N3O3/c1-2-19-8-6-9-21(16-19)24(26(30)31)29-17-23(18-29)32-15-5-3-4-11-22-13-12-20-10-7-14-27-25(20)28-22/h6-10,14,16,22-24H,2-5,11-13,15,17-18H2,1H3,(H,27,28)(H,30,31)
InChIKeyJPNGBWASTRDTET-UHFFFAOYSA-N
MW437.58 g/mol
LogP4.46
Rot. Bonds11

About 2-(3-ethylphenyl)-2-[3-[5-(1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid

2-(3-ethylphenyl)-2-[3-[5-(1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid (PubChem CID 177029351) has the molecular formula C26H35N3O3 and a molecular weight of 437.58 g/mol. Its IUPAC name is 2-(3-ethylphenyl)-2-[3-[5-(1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-(3-ethylphenyl)-2-[3-[5-(1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid
PubChem CID177029351
Molecular FormulaC26H35N3O3
Molecular Weight437.58 g/mol
Exact Mass437.27
IUPAC Name2-(3-ethylphenyl)-2-[3-[5-(1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid
SMILESCCc1cccc(C(C(=O)O)N2CC(OCCCCCC3CCc4cccnc4N3)C2)c1
InChIInChI=1S/C26H35N3O3/c1-2-19-8-6-9-21(16-19)24(26(30)31)29-17-23(18-29)32-15-5-3-4-11-22-13-12-20-10-7-14-27-25(20)28-22/h6-10,14,16,22-24H,2-5,11-13,15,17-18H2,1H3,(H,27,28)(H,30,31)
InChIKeyJPNGBWASTRDTET-UHFFFAOYSA-N
XLogP4.46
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.58
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylphenyl)-2-[3-[5-(1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid?
The IUPAC name of 2-(3-ethylphenyl)-2-[3-[5-(1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid (CID 177029351) is 2-(3-ethylphenyl)-2-[3-[5-(1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid.
What is the SMILES notation for 2-(3-ethylphenyl)-2-[3-[5-(1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid?
The canonical SMILES for 2-(3-ethylphenyl)-2-[3-[5-(1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid is CCc1cccc(C(C(=O)O)N2CC(OCCCCCC3CCc4cccnc4N3)C2)c1.
What is the InChIKey of 2-(3-ethylphenyl)-2-[3-[5-(1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid?
The InChIKey is JPNGBWASTRDTET-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O3/c1-2-19-8-6-9-21(16-19)24(26(30)31)29-17-23(18-29)32-15-5-3-4-11-22-13-12-20-10-7-14-27-25(20)28-22/h6-10,14,16,22-24H,2-5,11-13,15,17-18H2,1H3,(H,27,28)(H,30,31).
What are the key properties of 2-(3-ethylphenyl)-2-[3-[5-(1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid?
2-(3-ethylphenyl)-2-[3-[5-(1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid has a molecular weight of 437.58 g/mol, XLogP of 4.46, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylphenyl)-2-[3-[5-(1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]azetidin-1-yl]acetic acid is sourced from PubChem (CID 177029351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).