3-[3-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-methoxypropanoic acid

C35H45N3O6 — CID 121294396

IUPAC3-[3-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-methoxypropanoic acid
SMILESCOc1ccc(C(=O)N(CC(C)(C)C)c2cccc(C)n2)c(N2CCC(COc3cccc(C(CC(=O)O)OC)c3)CC2)c1
InChIInChI=1S/C35H45N3O6/c1-24-9-7-12-32(36-24)38(23-35(2,3)4)34(41)29-14-13-27(42-5)20-30(29)37-17-15-25(16-18-37)22-44-28-11-8-10-26(19-28)31(43-6)21-33(39)40/h7-14,19-20,25,31H,15-18,21-23H2,1-6H3,(H,39,40)
InChIKeyCBKGOXQXEKHBGC-UHFFFAOYSA-N
MW603.76 g/mol
LogP6.55
Rot. Bonds12

About 3-[3-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-methoxypropanoic acid

3-[3-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-methoxypropanoic acid (PubChem CID 121294396) has the molecular formula C35H45N3O6 and a molecular weight of 603.76 g/mol. Its IUPAC name is 3-[3-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-methoxypropanoic acid.

Molecular Properties

Compound Name3-[3-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-methoxypropanoic acid
PubChem CID121294396
Molecular FormulaC35H45N3O6
Molecular Weight603.76 g/mol
Exact Mass603.33
IUPAC Name3-[3-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-methoxypropanoic acid
SMILESCOc1ccc(C(=O)N(CC(C)(C)C)c2cccc(C)n2)c(N2CCC(COc3cccc(C(CC(=O)O)OC)c3)CC2)c1
InChIInChI=1S/C35H45N3O6/c1-24-9-7-12-32(36-24)38(23-35(2,3)4)34(41)29-14-13-27(42-5)20-30(29)37-17-15-25(16-18-37)22-44-28-11-8-10-26(19-28)31(43-6)21-33(39)40/h7-14,19-20,25,31H,15-18,21-23H2,1-6H3,(H,39,40)
InChIKeyCBKGOXQXEKHBGC-UHFFFAOYSA-N
XLogP6.55
TPSA101.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.76
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-methoxypropanoic acid?
The IUPAC name of 3-[3-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-methoxypropanoic acid (CID 121294396) is 3-[3-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-methoxypropanoic acid.
What is the SMILES notation for 3-[3-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-methoxypropanoic acid?
The canonical SMILES for 3-[3-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-methoxypropanoic acid is COc1ccc(C(=O)N(CC(C)(C)C)c2cccc(C)n2)c(N2CCC(COc3cccc(C(CC(=O)O)OC)c3)CC2)c1.
What is the InChIKey of 3-[3-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-methoxypropanoic acid?
The InChIKey is CBKGOXQXEKHBGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N3O6/c1-24-9-7-12-32(36-24)38(23-35(2,3)4)34(41)29-14-13-27(42-5)20-30(29)37-17-15-25(16-18-37)22-44-28-11-8-10-26(19-28)31(43-6)21-33(39)40/h7-14,19-20,25,31H,15-18,21-23H2,1-6H3,(H,39,40).
What are the key properties of 3-[3-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-methoxypropanoic acid?
3-[3-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-methoxypropanoic acid has a molecular weight of 603.76 g/mol, XLogP of 6.55, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-methoxypropanoic acid is sourced from PubChem (CID 121294396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).