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

C36H45N3O6 — CID 121294461

IUPAC2-[3-[3-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]oxetan-3-yl]acetic acid
SMILESCOc1ccc(C(=O)N(CC(C)(C)C)c2cccc(C)n2)c(N2CCC(COc3cccc(C4(CC(=O)O)COC4)c3)CC2)c1
InChIInChI=1S/C36H45N3O6/c1-25-8-6-11-32(37-25)39(22-35(2,3)4)34(42)30-13-12-28(43-5)19-31(30)38-16-14-26(15-17-38)21-45-29-10-7-9-27(18-29)36(20-33(40)41)23-44-24-36/h6-13,18-19,26H,14-17,20-24H2,1-5H3,(H,40,41)
InChIKeyIVYMTCSXVZUXCE-UHFFFAOYSA-N
MW615.77 g/mol
LogP6.13
Rot. Bonds11

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

2-[3-[3-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]oxetan-3-yl]acetic acid (PubChem CID 121294461) has the molecular formula C36H45N3O6 and a molecular weight of 615.77 g/mol. Its IUPAC name is 2-[3-[3-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]oxetan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[3-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]oxetan-3-yl]acetic acid
PubChem CID121294461
Molecular FormulaC36H45N3O6
Molecular Weight615.77 g/mol
Exact Mass615.33
IUPAC Name2-[3-[3-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]oxetan-3-yl]acetic acid
SMILESCOc1ccc(C(=O)N(CC(C)(C)C)c2cccc(C)n2)c(N2CCC(COc3cccc(C4(CC(=O)O)COC4)c3)CC2)c1
InChIInChI=1S/C36H45N3O6/c1-25-8-6-11-32(37-25)39(22-35(2,3)4)34(42)30-13-12-28(43-5)19-31(30)38-16-14-26(15-17-38)21-45-29-10-7-9-27(18-29)36(20-33(40)41)23-44-24-36/h6-13,18-19,26H,14-17,20-24H2,1-5H3,(H,40,41)
InChIKeyIVYMTCSXVZUXCE-UHFFFAOYSA-N
XLogP6.13
TPSA101.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.77
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[3-[3-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]oxetan-3-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]oxetan-3-yl]acetic acid?
The IUPAC name of 2-[3-[3-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]oxetan-3-yl]acetic acid (CID 121294461) is 2-[3-[3-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]oxetan-3-yl]acetic acid.
What is the SMILES notation for 2-[3-[3-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]oxetan-3-yl]acetic acid?
The canonical SMILES for 2-[3-[3-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]oxetan-3-yl]acetic acid is COc1ccc(C(=O)N(CC(C)(C)C)c2cccc(C)n2)c(N2CCC(COc3cccc(C4(CC(=O)O)COC4)c3)CC2)c1.
What is the InChIKey of 2-[3-[3-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]oxetan-3-yl]acetic acid?
The InChIKey is IVYMTCSXVZUXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N3O6/c1-25-8-6-11-32(37-25)39(22-35(2,3)4)34(42)30-13-12-28(43-5)19-31(30)38-16-14-26(15-17-38)21-45-29-10-7-9-27(18-29)36(20-33(40)41)23-44-24-36/h6-13,18-19,26H,14-17,20-24H2,1-5H3,(H,40,41).
What are the key properties of 2-[3-[3-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]oxetan-3-yl]acetic acid?
2-[3-[3-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]oxetan-3-yl]acetic acid has a molecular weight of 615.77 g/mol, XLogP of 6.13, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]oxetan-3-yl]acetic acid is sourced from PubChem (CID 121294461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).