propan-2-yl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-[2-(3-methylphenyl)ethoxy]-2-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate

C36H49N3O4 — CID 135216137

IUPACpropan-2-yl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-[2-(3-methylphenyl)ethoxy]-2-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCc1cccc(CCOc2ccc(-c3cnc(C)c([C@H](OC(C)(C)C)C(=O)OC(C)C)c3N3CCC(C)(C)CC3)nc2)c1
InChIInChI=1S/C36H49N3O4/c1-24(2)42-34(40)33(43-35(5,6)7)31-26(4)37-23-29(32(31)39-18-16-36(8,9)17-19-39)30-14-13-28(22-38-30)41-20-15-27-12-10-11-25(3)21-27/h10-14,21-24,33H,15-20H2,1-9H3/t33-/m0/s1
InChIKeyZRSVAPDCRHVLBR-XIFFEERXSA-N
MW587.81 g/mol
LogP7.82
Rot. Bonds10

About propan-2-yl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-[2-(3-methylphenyl)ethoxy]-2-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate

propan-2-yl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-[2-(3-methylphenyl)ethoxy]-2-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 135216137) has the molecular formula C36H49N3O4 and a molecular weight of 587.81 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-[2-(3-methylphenyl)ethoxy]-2-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-[2-(3-methylphenyl)ethoxy]-2-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID135216137
Molecular FormulaC36H49N3O4
Molecular Weight587.81 g/mol
Exact Mass587.37
IUPAC Namepropan-2-yl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-[2-(3-methylphenyl)ethoxy]-2-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCc1cccc(CCOc2ccc(-c3cnc(C)c([C@H](OC(C)(C)C)C(=O)OC(C)C)c3N3CCC(C)(C)CC3)nc2)c1
InChIInChI=1S/C36H49N3O4/c1-24(2)42-34(40)33(43-35(5,6)7)31-26(4)37-23-29(32(31)39-18-16-36(8,9)17-19-39)30-14-13-28(22-38-30)41-20-15-27-12-10-11-25(3)21-27/h10-14,21-24,33H,15-20H2,1-9H3/t33-/m0/s1
InChIKeyZRSVAPDCRHVLBR-XIFFEERXSA-N
XLogP7.82
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.81
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-[2-(3-methylphenyl)ethoxy]-2-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of propan-2-yl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-[2-(3-methylphenyl)ethoxy]-2-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 135216137) is propan-2-yl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-[2-(3-methylphenyl)ethoxy]-2-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for propan-2-yl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-[2-(3-methylphenyl)ethoxy]-2-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for propan-2-yl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-[2-(3-methylphenyl)ethoxy]-2-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate is Cc1cccc(CCOc2ccc(-c3cnc(C)c([C@H](OC(C)(C)C)C(=O)OC(C)C)c3N3CCC(C)(C)CC3)nc2)c1.
What is the InChIKey of propan-2-yl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-[2-(3-methylphenyl)ethoxy]-2-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is ZRSVAPDCRHVLBR-XIFFEERXSA-N. The full InChI is InChI=1S/C36H49N3O4/c1-24(2)42-34(40)33(43-35(5,6)7)31-26(4)37-23-29(32(31)39-18-16-36(8,9)17-19-39)30-14-13-28(22-38-30)41-20-15-27-12-10-11-25(3)21-27/h10-14,21-24,33H,15-20H2,1-9H3/t33-/m0/s1.
What are the key properties of propan-2-yl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-[2-(3-methylphenyl)ethoxy]-2-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
propan-2-yl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-[2-(3-methylphenyl)ethoxy]-2-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 587.81 g/mol, XLogP of 7.82, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-[2-(3-methylphenyl)ethoxy]-2-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 135216137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).