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

C26H35N3O4 — CID 174982017

IUPAC2-(4-ethoxyphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
SMILESCCOc1ccc(C(C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)CCCN4)C2)cc1
InChIInChI=1S/C26H35N3O4/c1-2-32-21-11-8-19(9-12-21)25(26(30)31)29-16-14-22(18-29)33-17-4-3-6-20-10-13-23-24(28-20)7-5-15-27-23/h8-13,22,25,27H,2-7,14-18H2,1H3,(H,30,31)/t22-,25?/m1/s1
InChIKeyPMJHCEUROIEXMF-UFUCKMQHSA-N
MW453.58 g/mol
LogP4.08
Rot. Bonds11

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

2-(4-ethoxyphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (PubChem CID 174982017) has the molecular formula C26H35N3O4 and a molecular weight of 453.58 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
PubChem CID174982017
Molecular FormulaC26H35N3O4
Molecular Weight453.58 g/mol
Exact Mass453.26
IUPAC Name2-(4-ethoxyphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
SMILESCCOc1ccc(C(C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)CCCN4)C2)cc1
InChIInChI=1S/C26H35N3O4/c1-2-32-21-11-8-19(9-12-21)25(26(30)31)29-16-14-22(18-29)33-17-4-3-6-20-10-13-23-24(28-20)7-5-15-27-23/h8-13,22,25,27H,2-7,14-18H2,1H3,(H,30,31)/t22-,25?/m1/s1
InChIKeyPMJHCEUROIEXMF-UFUCKMQHSA-N
XLogP4.08
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 54.08
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-(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-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-cyclobutyloxyphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 175118174
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-(2-ethylphenyl)-2-[3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]azetidin-1-yl]acetic acid
CID 174983628
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
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-cyclopropyl-3-pyridinyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetonitrile
CID 175123990
(2S)-2-[4-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 158460398
2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 135312372
(1S)-1-(4-ethylphenyl)-1-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one
CID 158859267
(1R)-1-(4-ethylphenyl)-1-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one
CID 158859268

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-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-(4-ethoxyphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (CID 174982017) is 2-(4-ethoxyphenyl)-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-(4-ethoxyphenyl)-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-(4-ethoxyphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is CCOc1ccc(C(C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)CCCN4)C2)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
The InChIKey is PMJHCEUROIEXMF-UFUCKMQHSA-N. The full InChI is InChI=1S/C26H35N3O4/c1-2-32-21-11-8-19(9-12-21)25(26(30)31)29-16-14-22(18-29)33-17-4-3-6-20-10-13-23-24(28-20)7-5-15-27-23/h8-13,22,25,27H,2-7,14-18H2,1H3,(H,30,31)/t22-,25?/m1/s1.
What are the key properties of 2-(4-ethoxyphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
2-(4-ethoxyphenyl)-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 453.58 g/mol, XLogP of 4.08, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-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 174982017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).