2-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-[4-(benzylcarbamoyl)phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C34H41N3O4 — CID 126574316

IUPAC2-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-[4-(benzylcarbamoyl)phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc(C)c(C(OC(C)(C)C)C(=O)O)c(N2CC3CCCC3C2)c1-c1ccc(C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C34H41N3O4/c1-21-28(24-14-16-25(17-15-24)32(38)35-18-23-10-7-6-8-11-23)30(37-19-26-12-9-13-27(26)20-37)29(22(2)36-21)31(33(39)40)41-34(3,4)5/h6-8,10-11,14-17,26-27,31H,9,12-13,18-20H2,1-5H3,(H,35,38)(H,39,40)
InChIKeyJXQRODLLNRWCAT-UHFFFAOYSA-N
MW555.72 g/mol
LogP6.47
Rot. Bonds8

About 2-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-[4-(benzylcarbamoyl)phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-[4-(benzylcarbamoyl)phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 126574316) has the molecular formula C34H41N3O4 and a molecular weight of 555.72 g/mol. Its IUPAC name is 2-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-[4-(benzylcarbamoyl)phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-[4-(benzylcarbamoyl)phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID126574316
Molecular FormulaC34H41N3O4
Molecular Weight555.72 g/mol
Exact Mass555.31
IUPAC Name2-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-[4-(benzylcarbamoyl)phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc(C)c(C(OC(C)(C)C)C(=O)O)c(N2CC3CCCC3C2)c1-c1ccc(C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C34H41N3O4/c1-21-28(24-14-16-25(17-15-24)32(38)35-18-23-10-7-6-8-11-23)30(37-19-26-12-9-13-27(26)20-37)29(22(2)36-21)31(33(39)40)41-34(3,4)5/h6-8,10-11,14-17,26-27,31H,9,12-13,18-20H2,1-5H3,(H,35,38)(H,39,40)
InChIKeyJXQRODLLNRWCAT-UHFFFAOYSA-N
XLogP6.47
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.72
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-[4-(benzylcarbamoyl)phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

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Related Compounds

2-[4-(3-azabicyclo[3.1.0]hexan-3-yl)-5-[4-(benzylcarbamoyl)phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 126574201
(2S)-2-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-[4-(benzylcarbamoyl)phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 126574100
2-[5-[4-(benzylcarbamoyl)phenyl]-4-(4-methoxy-4-methylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 134607647
propan-2-yl 2-[4-(7-azaspiro[3.5]nonan-7-yl)-5-[4-(benzylcarbamoyl)phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 126573894
propan-2-yl (2S)-2-[5-[4-(benzylcarbamoyl)phenyl]-4-(2,8-diazaspiro[4.5]decan-8-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 126574280
2-[4-(8-azaspiro[4.5]decan-8-yl)-5-[4-(benzylcarbamoyl)-3-fluorophenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 126574258
propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-(pyridin-2-ylmethylcarbamoyl)phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 134607682
2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-(4-pyridin-2-ylphenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 134607694
2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-(4-methyl-3-phenylmethoxyphenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118307807
2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[3-(4-fluorophenyl)propyl]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 134607722
propan-2-yl 2-[4-(7-azaspiro[3.5]nonan-7-yl)-5-[4-(benzylcarbamoyl)phenyl]-2,6-dimethyl-3-pyridinyl]acetate
CID 126590083
2-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-bromo-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 126574267

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-[4-(benzylcarbamoyl)phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-[4-(benzylcarbamoyl)phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 126574316) is 2-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-[4-(benzylcarbamoyl)phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-[4-(benzylcarbamoyl)phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-[4-(benzylcarbamoyl)phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc(C)c(C(OC(C)(C)C)C(=O)O)c(N2CC3CCCC3C2)c1-c1ccc(C(=O)NCc2ccccc2)cc1.
What is the InChIKey of 2-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-[4-(benzylcarbamoyl)phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is JXQRODLLNRWCAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N3O4/c1-21-28(24-14-16-25(17-15-24)32(38)35-18-23-10-7-6-8-11-23)30(37-19-26-12-9-13-27(26)20-37)29(22(2)36-21)31(33(39)40)41-34(3,4)5/h6-8,10-11,14-17,26-27,31H,9,12-13,18-20H2,1-5H3,(H,35,38)(H,39,40).
What are the key properties of 2-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-[4-(benzylcarbamoyl)phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-[4-(benzylcarbamoyl)phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 555.72 g/mol, XLogP of 6.47, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-[4-(benzylcarbamoyl)phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 126574316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).