propan-2-yl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-[2-(4-fluorophenyl)ethoxy]-6-methoxy-2-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate

C36H48FN3O5 — CID 135216623

IUPACpropan-2-yl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-[2-(4-fluorophenyl)ethoxy]-6-methoxy-2-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCOc1nc(-c2cnc(C)c([C@H](OC(C)(C)C)C(=O)OC(C)C)c2N2CCC(C)(C)CC2)ccc1OCCc1ccc(F)cc1
InChIInChI=1S/C36H48FN3O5/c1-23(2)44-34(41)32(45-35(4,5)6)30-24(3)38-22-27(31(30)40-19-17-36(7,8)18-20-40)28-14-15-29(33(39-28)42-9)43-21-16-25-10-12-26(37)13-11-25/h10-15,22-23,32H,16-21H2,1-9H3/t32-/m0/s1
InChIKeyDUUZKDRGIVUTMK-YTTGMZPUSA-N
MW621.79 g/mol
LogP7.66
Rot. Bonds11

About propan-2-yl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-[2-(4-fluorophenyl)ethoxy]-6-methoxy-2-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate

propan-2-yl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-[2-(4-fluorophenyl)ethoxy]-6-methoxy-2-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 135216623) has the molecular formula C36H48FN3O5 and a molecular weight of 621.79 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-[2-(4-fluorophenyl)ethoxy]-6-methoxy-2-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-[2-(4-fluorophenyl)ethoxy]-6-methoxy-2-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID135216623
Molecular FormulaC36H48FN3O5
Molecular Weight621.79 g/mol
Exact Mass621.36
IUPAC Namepropan-2-yl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-[2-(4-fluorophenyl)ethoxy]-6-methoxy-2-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCOc1nc(-c2cnc(C)c([C@H](OC(C)(C)C)C(=O)OC(C)C)c2N2CCC(C)(C)CC2)ccc1OCCc1ccc(F)cc1
InChIInChI=1S/C36H48FN3O5/c1-23(2)44-34(41)32(45-35(4,5)6)30-24(3)38-22-27(31(30)40-19-17-36(7,8)18-20-40)28-14-15-29(33(39-28)42-9)43-21-16-25-10-12-26(37)13-11-25/h10-15,22-23,32H,16-21H2,1-9H3/t32-/m0/s1
InChIKeyDUUZKDRGIVUTMK-YTTGMZPUSA-N
XLogP7.66
TPSA83.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.79
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-[2-(4-fluorophenyl)ethoxy]-6-methoxy-2-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of propan-2-yl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-[2-(4-fluorophenyl)ethoxy]-6-methoxy-2-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 135216623) is propan-2-yl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-[2-(4-fluorophenyl)ethoxy]-6-methoxy-2-pyridinyl]-2-methyl-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)-5-[5-[2-(4-fluorophenyl)ethoxy]-6-methoxy-2-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for propan-2-yl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-[2-(4-fluorophenyl)ethoxy]-6-methoxy-2-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate is COc1nc(-c2cnc(C)c([C@H](OC(C)(C)C)C(=O)OC(C)C)c2N2CCC(C)(C)CC2)ccc1OCCc1ccc(F)cc1.
What is the InChIKey of propan-2-yl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-[2-(4-fluorophenyl)ethoxy]-6-methoxy-2-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is DUUZKDRGIVUTMK-YTTGMZPUSA-N. The full InChI is InChI=1S/C36H48FN3O5/c1-23(2)44-34(41)32(45-35(4,5)6)30-24(3)38-22-27(31(30)40-19-17-36(7,8)18-20-40)28-14-15-29(33(39-28)42-9)43-21-16-25-10-12-26(37)13-11-25/h10-15,22-23,32H,16-21H2,1-9H3/t32-/m0/s1.
What are the key properties of propan-2-yl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-[2-(4-fluorophenyl)ethoxy]-6-methoxy-2-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
propan-2-yl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-[2-(4-fluorophenyl)ethoxy]-6-methoxy-2-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 621.79 g/mol, XLogP of 7.66, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-[2-(4-fluorophenyl)ethoxy]-6-methoxy-2-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 135216623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).