2-methylpropan-2-ol;propan-2-yl 2-[5-[6-[2-(4-chlorophenoxy)ethyl-methylamino]-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetate

C36H51ClN4O4 — CID 153377803

IUPAC2-methylpropan-2-ol;propan-2-yl 2-[5-[6-[2-(4-chlorophenoxy)ethyl-methylamino]-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetate
SMILESCC(C)(C)O.Cc1ncc(-c2ccc(N(C)CCOc3ccc(Cl)cc3)nc2)c(N2CCC(C)(C)CC2)c1CC(=O)OC(C)C
InChIInChI=1S/C32H41ClN4O3.C4H10O/c1-22(2)40-30(38)19-27-23(3)34-21-28(31(27)37-15-13-32(4,5)14-16-37)24-7-12-29(35-20-24)36(6)17-18-39-26-10-8-25(33)9-11-26;1-4(2,3)5/h7-12,20-22H,13-19H2,1-6H3;5H,1-3H3
InChIKeyWQXZDLVQNZIZJN-UHFFFAOYSA-N
MW639.28 g/mol
LogP7.52
Rot. Bonds10

About 2-methylpropan-2-ol;propan-2-yl 2-[5-[6-[2-(4-chlorophenoxy)ethyl-methylamino]-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetate

2-methylpropan-2-ol;propan-2-yl 2-[5-[6-[2-(4-chlorophenoxy)ethyl-methylamino]-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetate (PubChem CID 153377803) has the molecular formula C36H51ClN4O4 and a molecular weight of 639.28 g/mol. Its IUPAC name is 2-methylpropan-2-ol;propan-2-yl 2-[5-[6-[2-(4-chlorophenoxy)ethyl-methylamino]-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetate.

Molecular Properties

Compound Name2-methylpropan-2-ol;propan-2-yl 2-[5-[6-[2-(4-chlorophenoxy)ethyl-methylamino]-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetate
PubChem CID153377803
Molecular FormulaC36H51ClN4O4
Molecular Weight639.28 g/mol
Exact Mass638.36
IUPAC Name2-methylpropan-2-ol;propan-2-yl 2-[5-[6-[2-(4-chlorophenoxy)ethyl-methylamino]-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetate
SMILESCC(C)(C)O.Cc1ncc(-c2ccc(N(C)CCOc3ccc(Cl)cc3)nc2)c(N2CCC(C)(C)CC2)c1CC(=O)OC(C)C
InChIInChI=1S/C32H41ClN4O3.C4H10O/c1-22(2)40-30(38)19-27-23(3)34-21-28(31(27)37-15-13-32(4,5)14-16-37)24-7-12-29(35-20-24)36(6)17-18-39-26-10-8-25(33)9-11-26;1-4(2,3)5/h7-12,20-22H,13-19H2,1-6H3;5H,1-3H3
InChIKeyWQXZDLVQNZIZJN-UHFFFAOYSA-N
XLogP7.52
TPSA88.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.28
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-methylpropan-2-ol;propan-2-yl 2-[5-[6-[2-(4-chlorophenoxy)ethyl-methylamino]-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropan-2-ol;propan-2-yl 2-[5-[6-[2-(4-chlorophenoxy)ethyl-methylamino]-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetate?
The IUPAC name of 2-methylpropan-2-ol;propan-2-yl 2-[5-[6-[2-(4-chlorophenoxy)ethyl-methylamino]-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetate (CID 153377803) is 2-methylpropan-2-ol;propan-2-yl 2-[5-[6-[2-(4-chlorophenoxy)ethyl-methylamino]-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetate.
What is the SMILES notation for 2-methylpropan-2-ol;propan-2-yl 2-[5-[6-[2-(4-chlorophenoxy)ethyl-methylamino]-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetate?
The canonical SMILES for 2-methylpropan-2-ol;propan-2-yl 2-[5-[6-[2-(4-chlorophenoxy)ethyl-methylamino]-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetate is CC(C)(C)O.Cc1ncc(-c2ccc(N(C)CCOc3ccc(Cl)cc3)nc2)c(N2CCC(C)(C)CC2)c1CC(=O)OC(C)C.
What is the InChIKey of 2-methylpropan-2-ol;propan-2-yl 2-[5-[6-[2-(4-chlorophenoxy)ethyl-methylamino]-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetate?
The InChIKey is WQXZDLVQNZIZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41ClN4O3.C4H10O/c1-22(2)40-30(38)19-27-23(3)34-21-28(31(27)37-15-13-32(4,5)14-16-37)24-7-12-29(35-20-24)36(6)17-18-39-26-10-8-25(33)9-11-26;1-4(2,3)5/h7-12,20-22H,13-19H2,1-6H3;5H,1-3H3.
What are the key properties of 2-methylpropan-2-ol;propan-2-yl 2-[5-[6-[2-(4-chlorophenoxy)ethyl-methylamino]-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetate?
2-methylpropan-2-ol;propan-2-yl 2-[5-[6-[2-(4-chlorophenoxy)ethyl-methylamino]-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetate has a molecular weight of 639.28 g/mol, XLogP of 7.52, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropan-2-ol;propan-2-yl 2-[5-[6-[2-(4-chlorophenoxy)ethyl-methylamino]-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetate is sourced from PubChem (CID 153377803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).