2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(6-ethoxy-3-pyridinyl)phenyl]-4-methoxyphenyl]acetic acid

C29H32N2O5 — CID 66607898

IUPAC2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(6-ethoxy-3-pyridinyl)phenyl]-4-methoxyphenyl]acetic acid
SMILESCCOc1ccc(-c2ccc(-c3cc(CC(=O)O)ccc3OC)c(CNCCC(=O)C3CC3)c2)cn1
InChIInChI=1S/C29H32N2O5/c1-3-36-28-11-8-22(18-31-28)21-7-9-24(23(16-21)17-30-13-12-26(32)20-5-6-20)25-14-19(15-29(33)34)4-10-27(25)35-2/h4,7-11,14,16,18,20,30H,3,5-6,12-13,15,17H2,1-2H3,(H,33,34)
InChIKeyFJKIJQOQGRALPA-UHFFFAOYSA-N
MW488.58 g/mol
LogP4.91
Rot. Bonds13

About 2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(6-ethoxy-3-pyridinyl)phenyl]-4-methoxyphenyl]acetic acid

2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(6-ethoxy-3-pyridinyl)phenyl]-4-methoxyphenyl]acetic acid (PubChem CID 66607898) has the molecular formula C29H32N2O5 and a molecular weight of 488.58 g/mol. Its IUPAC name is 2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(6-ethoxy-3-pyridinyl)phenyl]-4-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(6-ethoxy-3-pyridinyl)phenyl]-4-methoxyphenyl]acetic acid
PubChem CID66607898
Molecular FormulaC29H32N2O5
Molecular Weight488.58 g/mol
Exact Mass488.23
IUPAC Name2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(6-ethoxy-3-pyridinyl)phenyl]-4-methoxyphenyl]acetic acid
SMILESCCOc1ccc(-c2ccc(-c3cc(CC(=O)O)ccc3OC)c(CNCCC(=O)C3CC3)c2)cn1
InChIInChI=1S/C29H32N2O5/c1-3-36-28-11-8-22(18-31-28)21-7-9-24(23(16-21)17-30-13-12-26(32)20-5-6-20)25-14-19(15-29(33)34)4-10-27(25)35-2/h4,7-11,14,16,18,20,30H,3,5-6,12-13,15,17H2,1-2H3,(H,33,34)
InChIKeyFJKIJQOQGRALPA-UHFFFAOYSA-N
XLogP4.91
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.58
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(6-ethoxy-3-pyridinyl)phenyl]-4-methoxyphenyl]acetic acid with MolForge

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Related Compounds

ethyl 2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(6-ethoxy-3-pyridinyl)phenyl]-4-methoxyphenyl]acetate
CID 66607840
2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(1-methylpyrazol-4-yl)phenyl]-4-methoxyphenyl]acetic acid
CID 66607044
2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-fluorophenyl]-4-methoxyphenyl]acetic acid
CID 66604258
2-[4-ethoxy-3-[4-(6-ethoxy-3-pyridinyl)-2-[[(3-oxo-3-phenylpropyl)amino]methyl]phenyl]phenyl]acetic acid
CID 142785820
ethyl 2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(5-fluoro-2-pyridinyl)phenyl]-4-methoxyphenyl]acetate
CID 66607227
sodium 2-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-6-(6-ethoxy-3-pyridinyl)-4-methoxy-3-phenylphenyl]acetate
CID 87216020
ethyl 2-[3-[4-(6-ethoxy-3-pyridinyl)-2-formylphenyl]-4-methoxyphenyl]acetate
CID 58149023
2-[4-methoxy-3-[4-(methoxycarbonylamino)-2-[(3-oxobutylamino)methyl]phenyl]phenyl]acetic acid
CID 142785782
2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(2,2-dimethylpropanoylamino)phenoxy]-4-methoxyphenyl]acetic acid
CID 66875617
2-[3-[2-[(cyclopropylamino)methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid
CID 58148950
2-[4-methoxy-3-[2-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]phenyl]phenyl]acetic acid
CID 68632775
2-[3-[2-[[[4-(4-chlorophenoxy)-4-methyl-3-oxopentyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
CID 142785796

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(6-ethoxy-3-pyridinyl)phenyl]-4-methoxyphenyl]acetic acid?
The IUPAC name of 2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(6-ethoxy-3-pyridinyl)phenyl]-4-methoxyphenyl]acetic acid (CID 66607898) is 2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(6-ethoxy-3-pyridinyl)phenyl]-4-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(6-ethoxy-3-pyridinyl)phenyl]-4-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(6-ethoxy-3-pyridinyl)phenyl]-4-methoxyphenyl]acetic acid is CCOc1ccc(-c2ccc(-c3cc(CC(=O)O)ccc3OC)c(CNCCC(=O)C3CC3)c2)cn1.
What is the InChIKey of 2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(6-ethoxy-3-pyridinyl)phenyl]-4-methoxyphenyl]acetic acid?
The InChIKey is FJKIJQOQGRALPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O5/c1-3-36-28-11-8-22(18-31-28)21-7-9-24(23(16-21)17-30-13-12-26(32)20-5-6-20)25-14-19(15-29(33)34)4-10-27(25)35-2/h4,7-11,14,16,18,20,30H,3,5-6,12-13,15,17H2,1-2H3,(H,33,34).
What are the key properties of 2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(6-ethoxy-3-pyridinyl)phenyl]-4-methoxyphenyl]acetic acid?
2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(6-ethoxy-3-pyridinyl)phenyl]-4-methoxyphenyl]acetic acid has a molecular weight of 488.58 g/mol, XLogP of 4.91, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(6-ethoxy-3-pyridinyl)phenyl]-4-methoxyphenyl]acetic acid is sourced from PubChem (CID 66607898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).