propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-(1-ethoxypropan-2-yloxy)-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate

C32H49N3O5 — CID 146277242

IUPACpropan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-(1-ethoxypropan-2-yloxy)-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCCOCC(C)Oc1ccc(-c2cnc(C)c(C(OC(C)(C)C)C(=O)OC(C)C)c2N2CCC(C)(C)CC2)cn1
InChIInChI=1S/C32H49N3O5/c1-11-37-20-22(4)39-26-13-12-24(18-34-26)25-19-33-23(5)27(28(25)35-16-14-32(9,10)15-17-35)29(40-31(6,7)8)30(36)38-21(2)3/h12-13,18-19,21-22,29H,11,14-17,20H2,1-10H3
InChIKeyTWAYXPHTORHQPZ-UHFFFAOYSA-N
MW555.76 g/mol
LogP6.69
Rot. Bonds11

About propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-(1-ethoxypropan-2-yloxy)-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate

propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-(1-ethoxypropan-2-yloxy)-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 146277242) has the molecular formula C32H49N3O5 and a molecular weight of 555.76 g/mol. Its IUPAC name is propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-(1-ethoxypropan-2-yloxy)-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-(1-ethoxypropan-2-yloxy)-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID146277242
Molecular FormulaC32H49N3O5
Molecular Weight555.76 g/mol
Exact Mass555.37
IUPAC Namepropan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-(1-ethoxypropan-2-yloxy)-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCCOCC(C)Oc1ccc(-c2cnc(C)c(C(OC(C)(C)C)C(=O)OC(C)C)c2N2CCC(C)(C)CC2)cn1
InChIInChI=1S/C32H49N3O5/c1-11-37-20-22(4)39-26-13-12-24(18-34-26)25-19-33-23(5)27(28(25)35-16-14-32(9,10)15-17-35)29(40-31(6,7)8)30(36)38-21(2)3/h12-13,18-19,21-22,29H,11,14-17,20H2,1-10H3
InChIKeyTWAYXPHTORHQPZ-UHFFFAOYSA-N
XLogP6.69
TPSA83.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.76
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-(1-ethoxypropan-2-yloxy)-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-(1-ethoxypropan-2-yloxy)-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-(1-ethoxypropan-2-yloxy)-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 146277242) is propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-(1-ethoxypropan-2-yloxy)-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-(1-ethoxypropan-2-yloxy)-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-(1-ethoxypropan-2-yloxy)-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate is CCOCC(C)Oc1ccc(-c2cnc(C)c(C(OC(C)(C)C)C(=O)OC(C)C)c2N2CCC(C)(C)CC2)cn1.
What is the InChIKey of propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-(1-ethoxypropan-2-yloxy)-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is TWAYXPHTORHQPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H49N3O5/c1-11-37-20-22(4)39-26-13-12-24(18-34-26)25-19-33-23(5)27(28(25)35-16-14-32(9,10)15-17-35)29(40-31(6,7)8)30(36)38-21(2)3/h12-13,18-19,21-22,29H,11,14-17,20H2,1-10H3.
What are the key properties of propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-(1-ethoxypropan-2-yloxy)-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-(1-ethoxypropan-2-yloxy)-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 555.76 g/mol, XLogP of 6.69, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-(1-ethoxypropan-2-yloxy)-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 146277242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).