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

C34H43N3O5 — CID 134607647

IUPAC2-[5-[4-(benzylcarbamoyl)phenyl]-4-(4-methoxy-4-methylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCOC1(C)CCN(c2c(-c3ccc(C(=O)NCc4ccccc4)cc3)c(C)nc(C)c2C(OC(C)(C)C)C(=O)O)CC1
InChIInChI=1S/C34H43N3O5/c1-22-27(25-13-15-26(16-14-25)31(38)35-21-24-11-9-8-10-12-24)29(37-19-17-34(6,41-7)18-20-37)28(23(2)36-22)30(32(39)40)42-33(3,4)5/h8-16,30H,17-21H2,1-7H3,(H,35,38)(H,39,40)
InChIKeyKOOMIDVKUGYGFT-UHFFFAOYSA-N
MW573.73 g/mol
LogP6.24
Rot. Bonds9

About 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

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 (PubChem CID 134607647) has the molecular formula C34H43N3O5 and a molecular weight of 573.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[5-[4-(benzylcarbamoyl)phenyl]-4-(4-methoxy-4-methylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID134607647
Molecular FormulaC34H43N3O5
Molecular Weight573.73 g/mol
Exact Mass573.32
IUPAC Name2-[5-[4-(benzylcarbamoyl)phenyl]-4-(4-methoxy-4-methylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCOC1(C)CCN(c2c(-c3ccc(C(=O)NCc4ccccc4)cc3)c(C)nc(C)c2C(OC(C)(C)C)C(=O)O)CC1
InChIInChI=1S/C34H43N3O5/c1-22-27(25-13-15-26(16-14-25)31(38)35-21-24-11-9-8-10-12-24)29(37-19-17-34(6,41-7)18-20-37)28(23(2)36-22)30(32(39)40)42-33(3,4)5/h8-16,30H,17-21H2,1-7H3,(H,35,38)(H,39,40)
InChIKeyKOOMIDVKUGYGFT-UHFFFAOYSA-N
XLogP6.24
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.73
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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
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
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
(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-[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 (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
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-methyl-3-phenylmethoxyphenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118307807
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
(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-(3-methoxy-4-methylphenyl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118307744
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
2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[[(4-fluorophenyl)methyl-phenylmethoxycarbonylamino]methyl]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 134610937

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC1(C)CCN(c2c(-c3ccc(C(=O)NCc4ccccc4)cc3)c(C)nc(C)c2C(OC(C)(C)C)C(=O)O)CC1.
What is the InChIKey of 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?
The InChIKey is KOOMIDVKUGYGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N3O5/c1-22-27(25-13-15-26(16-14-25)31(38)35-21-24-11-9-8-10-12-24)29(37-19-17-34(6,41-7)18-20-37)28(23(2)36-22)30(32(39)40)42-33(3,4)5/h8-16,30H,17-21H2,1-7H3,(H,35,38)(H,39,40).
What are the key properties of 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?
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 has a molecular weight of 573.73 g/mol, XLogP of 6.24, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134607647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).