2-(2-cyclobutyloxyphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid

C28H37N3O4 — CID 175118174

IUPAC2-(2-cyclobutyloxyphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
SMILESO=C(O)C(c1ccccc1OC1CCC1)N1CC[C@@H](OCCCCc2ccc3c(n2)CCCN3)C1
InChIInChI=1S/C28H37N3O4/c32-28(33)27(23-10-1-2-12-26(23)35-21-8-5-9-21)31-17-15-22(19-31)34-18-4-3-7-20-13-14-24-25(30-20)11-6-16-29-24/h1-2,10,12-14,21-22,27,29H,3-9,11,15-19H2,(H,32,33)/t22-,27?/m1/s1
InChIKeyOFHQALPUQVBGCI-XVPAFAEQSA-N
MW479.62 g/mol
LogP4.61
Rot. Bonds11

About 2-(2-cyclobutyloxyphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid

2-(2-cyclobutyloxyphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (PubChem CID 175118174) has the molecular formula C28H37N3O4 and a molecular weight of 479.62 g/mol. Its IUPAC name is 2-(2-cyclobutyloxyphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-(2-cyclobutyloxyphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
PubChem CID175118174
Molecular FormulaC28H37N3O4
Molecular Weight479.62 g/mol
Exact Mass479.28
IUPAC Name2-(2-cyclobutyloxyphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
SMILESO=C(O)C(c1ccccc1OC1CCC1)N1CC[C@@H](OCCCCc2ccc3c(n2)CCCN3)C1
InChIInChI=1S/C28H37N3O4/c32-28(33)27(23-10-1-2-12-26(23)35-21-8-5-9-21)31-17-15-22(19-31)34-18-4-3-7-20-13-14-24-25(30-20)11-6-16-29-24/h1-2,10,12-14,21-22,27,29H,3-9,11,15-19H2,(H,32,33)/t22-,27?/m1/s1
InChIKeyOFHQALPUQVBGCI-XVPAFAEQSA-N
XLogP4.61
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.62
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-cyclobutyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 175116490
2-(2-cyclopropyloxyphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 146417299
2-(2-ethylphenyl)-2-[3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]azetidin-1-yl]acetic acid
CID 174983628
2-(4-ethoxyphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 174982017
methyl 2-(2-cyclopropylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetate
CID 146417457
2-(3-ethylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 175332192
2-(2-methoxyphenyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid
CID 135312542
2-[5-fluoro-2-[(2R)-oxan-2-yl]phenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid
CID 175130771
(2R)-2-[2-(2-methylpropoxy)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 146431808
2-[2-(4,4-dimethyloxolan-2-yl)-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 175116538
2-(2-propan-2-ylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 158426747
1-(2-ethoxyphenyl)-1-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one
CID 157345711

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclobutyloxyphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
The IUPAC name of 2-(2-cyclobutyloxyphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (CID 175118174) is 2-(2-cyclobutyloxyphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.
What is the SMILES notation for 2-(2-cyclobutyloxyphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
The canonical SMILES for 2-(2-cyclobutyloxyphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is O=C(O)C(c1ccccc1OC1CCC1)N1CC[C@@H](OCCCCc2ccc3c(n2)CCCN3)C1.
What is the InChIKey of 2-(2-cyclobutyloxyphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
The InChIKey is OFHQALPUQVBGCI-XVPAFAEQSA-N. The full InChI is InChI=1S/C28H37N3O4/c32-28(33)27(23-10-1-2-12-26(23)35-21-8-5-9-21)31-17-15-22(19-31)34-18-4-3-7-20-13-14-24-25(30-20)11-6-16-29-24/h1-2,10,12-14,21-22,27,29H,3-9,11,15-19H2,(H,32,33)/t22-,27?/m1/s1.
What are the key properties of 2-(2-cyclobutyloxyphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
2-(2-cyclobutyloxyphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid has a molecular weight of 479.62 g/mol, XLogP of 4.61, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclobutyloxyphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 175118174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).