2-[(3R)-3-[ethyl-[[4-(2-methylpropoxy)phenyl]methyl]amino]pyrrolidin-1-yl]-4-methyl-3-propan-2-yl-3H-pyridine-4-carboxylic acid

C27H41N3O3 — CID 71223899

IUPAC2-[(3R)-3-[ethyl-[[4-(2-methylpropoxy)phenyl]methyl]amino]pyrrolidin-1-yl]-4-methyl-3-propan-2-yl-3H-pyridine-4-carboxylic acid
SMILESCCN(Cc1ccc(OCC(C)C)cc1)[C@@H]1CCN(C2=NC=CC(C)(C(=O)O)C2C(C)C)C1
InChIInChI=1S/C27H41N3O3/c1-7-29(16-21-8-10-23(11-9-21)33-18-19(2)3)22-12-15-30(17-22)25-24(20(4)5)27(6,26(31)32)13-14-28-25/h8-11,13-14,19-20,22,24H,7,12,15-18H2,1-6H3,(H,31,32)/t22-,24?,27?/m1/s1
InChIKeyHLTGVOJICADCOX-PCHNOXPDSA-N
MW455.64 g/mol
LogP4.91
Rot. Bonds9

About 2-[(3R)-3-[ethyl-[[4-(2-methylpropoxy)phenyl]methyl]amino]pyrrolidin-1-yl]-4-methyl-3-propan-2-yl-3H-pyridine-4-carboxylic acid

2-[(3R)-3-[ethyl-[[4-(2-methylpropoxy)phenyl]methyl]amino]pyrrolidin-1-yl]-4-methyl-3-propan-2-yl-3H-pyridine-4-carboxylic acid (PubChem CID 71223899) has the molecular formula C27H41N3O3 and a molecular weight of 455.64 g/mol. Its IUPAC name is 2-[(3R)-3-[ethyl-[[4-(2-methylpropoxy)phenyl]methyl]amino]pyrrolidin-1-yl]-4-methyl-3-propan-2-yl-3H-pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[(3R)-3-[ethyl-[[4-(2-methylpropoxy)phenyl]methyl]amino]pyrrolidin-1-yl]-4-methyl-3-propan-2-yl-3H-pyridine-4-carboxylic acid
PubChem CID71223899
Molecular FormulaC27H41N3O3
Molecular Weight455.64 g/mol
Exact Mass455.31
IUPAC Name2-[(3R)-3-[ethyl-[[4-(2-methylpropoxy)phenyl]methyl]amino]pyrrolidin-1-yl]-4-methyl-3-propan-2-yl-3H-pyridine-4-carboxylic acid
SMILESCCN(Cc1ccc(OCC(C)C)cc1)[C@@H]1CCN(C2=NC=CC(C)(C(=O)O)C2C(C)C)C1
InChIInChI=1S/C27H41N3O3/c1-7-29(16-21-8-10-23(11-9-21)33-18-19(2)3)22-12-15-30(17-22)25-24(20(4)5)27(6,26(31)32)13-14-28-25/h8-11,13-14,19-20,22,24H,7,12,15-18H2,1-6H3,(H,31,32)/t22-,24?,27?/m1/s1
InChIKeyHLTGVOJICADCOX-PCHNOXPDSA-N
XLogP4.91
TPSA65.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.64
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[ethyl-[1-[[4-(2-methylpropoxy)phenyl]methyl]piperidin-4-yl]amino]acetic acid
CID 122043070
propan-2-yl 2-[3-[ethyl-[(4-phenylmethoxyphenyl)methyl]amino]pyrrolidin-1-yl]-4-methylpyridine-3-carboxylate
CID 77266799
propan-2-yl 2-[(3R)-3-[ethyl-[(4-propoxyphenyl)methyl]amino]pyrrolidin-1-yl]-4-methylpyridine-3-carboxylate
CID 67322885
propan-2-yl 2-[3-[ethyl-[[3-(2-methylpropoxy)phenyl]methyl]amino]pyrrolidin-1-yl]-4-methylpyridine-3-carboxylate
CID 77266892
propan-2-yl 2-[(3R)-3-[ethyl-[[4-(4-methoxyphenyl)phenyl]methyl]amino]pyrrolidin-1-yl]pyridine-3-carboxylate
CID 67323054
propan-2-yl 2-[(3R)-3-[ethyl-[(4-methylphenyl)methyl]amino]pyrrolidin-1-yl]-4-phenylpyridine-3-carboxylate
CID 71233136
propan-2-yl 2-[(3R)-3-[ethyl-[[4-[[ethyl-[1-(2-methylpropanoyl)pyrrolidin-3-yl]amino]methyl]phenyl]methyl]amino]pyrrolidin-1-yl]pyridine-3-carboxylate
CID 67323251
N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-2-[4-(2-methylpropoxy)phenyl]acetamide
CID 58867261
1-[[4-(2-methylpropoxy)phenyl]methyl]azetidine-3-carboxylic acid
CID 122046690
2-[(3R)-3-[ethyl-[(4-thiophen-2-ylphenyl)methyl]amino]pyrrolidin-1-yl]pyridine-3-carboxylic acid
CID 141306628
2-[4-(2-methylpropoxy)phenyl]-1-(3-methylpyrrolidin-1-yl)ethanone
CID 86896685
N-[(4-fluorophenyl)methyl]-N-(1-methylpiperidin-4-yl)-3-[4-(2-methylpropoxy)phenyl]propanamide
CID 58478685

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-[ethyl-[[4-(2-methylpropoxy)phenyl]methyl]amino]pyrrolidin-1-yl]-4-methyl-3-propan-2-yl-3H-pyridine-4-carboxylic acid?
The IUPAC name of 2-[(3R)-3-[ethyl-[[4-(2-methylpropoxy)phenyl]methyl]amino]pyrrolidin-1-yl]-4-methyl-3-propan-2-yl-3H-pyridine-4-carboxylic acid (CID 71223899) is 2-[(3R)-3-[ethyl-[[4-(2-methylpropoxy)phenyl]methyl]amino]pyrrolidin-1-yl]-4-methyl-3-propan-2-yl-3H-pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[(3R)-3-[ethyl-[[4-(2-methylpropoxy)phenyl]methyl]amino]pyrrolidin-1-yl]-4-methyl-3-propan-2-yl-3H-pyridine-4-carboxylic acid?
The canonical SMILES for 2-[(3R)-3-[ethyl-[[4-(2-methylpropoxy)phenyl]methyl]amino]pyrrolidin-1-yl]-4-methyl-3-propan-2-yl-3H-pyridine-4-carboxylic acid is CCN(Cc1ccc(OCC(C)C)cc1)[C@@H]1CCN(C2=NC=CC(C)(C(=O)O)C2C(C)C)C1.
What is the InChIKey of 2-[(3R)-3-[ethyl-[[4-(2-methylpropoxy)phenyl]methyl]amino]pyrrolidin-1-yl]-4-methyl-3-propan-2-yl-3H-pyridine-4-carboxylic acid?
The InChIKey is HLTGVOJICADCOX-PCHNOXPDSA-N. The full InChI is InChI=1S/C27H41N3O3/c1-7-29(16-21-8-10-23(11-9-21)33-18-19(2)3)22-12-15-30(17-22)25-24(20(4)5)27(6,26(31)32)13-14-28-25/h8-11,13-14,19-20,22,24H,7,12,15-18H2,1-6H3,(H,31,32)/t22-,24?,27?/m1/s1.
What are the key properties of 2-[(3R)-3-[ethyl-[[4-(2-methylpropoxy)phenyl]methyl]amino]pyrrolidin-1-yl]-4-methyl-3-propan-2-yl-3H-pyridine-4-carboxylic acid?
2-[(3R)-3-[ethyl-[[4-(2-methylpropoxy)phenyl]methyl]amino]pyrrolidin-1-yl]-4-methyl-3-propan-2-yl-3H-pyridine-4-carboxylic acid has a molecular weight of 455.64 g/mol, XLogP of 4.91, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-[ethyl-[[4-(2-methylpropoxy)phenyl]methyl]amino]pyrrolidin-1-yl]-4-methyl-3-propan-2-yl-3H-pyridine-4-carboxylic acid is sourced from PubChem (CID 71223899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).