4-O-(1-hydroxy-2,2-dimethyl-6-propan-2-ylpiperidin-4-yl) 1-O-(1,2,2-trimethyl-6-propan-2-ylpiperidin-4-yl) cyclohexane-1,4-dicarboxylate

C29H52N2O5 — CID 121248216

IUPAC4-O-(1-hydroxy-2,2-dimethyl-6-propan-2-ylpiperidin-4-yl) 1-O-(1,2,2-trimethyl-6-propan-2-ylpiperidin-4-yl) cyclohexane-1,4-dicarboxylate
SMILESCC(C)C1CC(OC(=O)C2CCC(C(=O)OC3CC(C(C)C)N(O)C(C)(C)C3)CC2)CC(C)(C)N1C
InChIInChI=1S/C29H52N2O5/c1-18(2)24-14-22(16-28(5,6)30(24)9)35-26(32)20-10-12-21(13-11-20)27(33)36-23-15-25(19(3)4)31(34)29(7,8)17-23/h18-25,34H,10-17H2,1-9H3
InChIKeyRBLAYTRIVNGUGY-UHFFFAOYSA-N
MW508.74 g/mol
LogP5.43
Rot. Bonds6

About 4-O-(1-hydroxy-2,2-dimethyl-6-propan-2-ylpiperidin-4-yl) 1-O-(1,2,2-trimethyl-6-propan-2-ylpiperidin-4-yl) cyclohexane-1,4-dicarboxylate

4-O-(1-hydroxy-2,2-dimethyl-6-propan-2-ylpiperidin-4-yl) 1-O-(1,2,2-trimethyl-6-propan-2-ylpiperidin-4-yl) cyclohexane-1,4-dicarboxylate (PubChem CID 121248216) has the molecular formula C29H52N2O5 and a molecular weight of 508.74 g/mol. Its IUPAC name is 4-O-(1-hydroxy-2,2-dimethyl-6-propan-2-ylpiperidin-4-yl) 1-O-(1,2,2-trimethyl-6-propan-2-ylpiperidin-4-yl) cyclohexane-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-(1-hydroxy-2,2-dimethyl-6-propan-2-ylpiperidin-4-yl) 1-O-(1,2,2-trimethyl-6-propan-2-ylpiperidin-4-yl) cyclohexane-1,4-dicarboxylate
PubChem CID121248216
Molecular FormulaC29H52N2O5
Molecular Weight508.74 g/mol
Exact Mass508.39
IUPAC Name4-O-(1-hydroxy-2,2-dimethyl-6-propan-2-ylpiperidin-4-yl) 1-O-(1,2,2-trimethyl-6-propan-2-ylpiperidin-4-yl) cyclohexane-1,4-dicarboxylate
SMILESCC(C)C1CC(OC(=O)C2CCC(C(=O)OC3CC(C(C)C)N(O)C(C)(C)C3)CC2)CC(C)(C)N1C
InChIInChI=1S/C29H52N2O5/c1-18(2)24-14-22(16-28(5,6)30(24)9)35-26(32)20-10-12-21(13-11-20)27(33)36-23-15-25(19(3)4)31(34)29(7,8)17-23/h18-25,34H,10-17H2,1-9H3
InChIKeyRBLAYTRIVNGUGY-UHFFFAOYSA-N
XLogP5.43
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.74
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-O-(1-hydroxy-2,2-dimethyl-6-propan-2-ylpiperidin-4-yl) 1-O-(1,2,2-trimethyl-6-propan-2-ylpiperidin-4-yl) cyclohexane-1,4-dicarboxylate?
The IUPAC name of 4-O-(1-hydroxy-2,2-dimethyl-6-propan-2-ylpiperidin-4-yl) 1-O-(1,2,2-trimethyl-6-propan-2-ylpiperidin-4-yl) cyclohexane-1,4-dicarboxylate (CID 121248216) is 4-O-(1-hydroxy-2,2-dimethyl-6-propan-2-ylpiperidin-4-yl) 1-O-(1,2,2-trimethyl-6-propan-2-ylpiperidin-4-yl) cyclohexane-1,4-dicarboxylate.
What is the SMILES notation for 4-O-(1-hydroxy-2,2-dimethyl-6-propan-2-ylpiperidin-4-yl) 1-O-(1,2,2-trimethyl-6-propan-2-ylpiperidin-4-yl) cyclohexane-1,4-dicarboxylate?
The canonical SMILES for 4-O-(1-hydroxy-2,2-dimethyl-6-propan-2-ylpiperidin-4-yl) 1-O-(1,2,2-trimethyl-6-propan-2-ylpiperidin-4-yl) cyclohexane-1,4-dicarboxylate is CC(C)C1CC(OC(=O)C2CCC(C(=O)OC3CC(C(C)C)N(O)C(C)(C)C3)CC2)CC(C)(C)N1C.
What is the InChIKey of 4-O-(1-hydroxy-2,2-dimethyl-6-propan-2-ylpiperidin-4-yl) 1-O-(1,2,2-trimethyl-6-propan-2-ylpiperidin-4-yl) cyclohexane-1,4-dicarboxylate?
The InChIKey is RBLAYTRIVNGUGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H52N2O5/c1-18(2)24-14-22(16-28(5,6)30(24)9)35-26(32)20-10-12-21(13-11-20)27(33)36-23-15-25(19(3)4)31(34)29(7,8)17-23/h18-25,34H,10-17H2,1-9H3.
What are the key properties of 4-O-(1-hydroxy-2,2-dimethyl-6-propan-2-ylpiperidin-4-yl) 1-O-(1,2,2-trimethyl-6-propan-2-ylpiperidin-4-yl) cyclohexane-1,4-dicarboxylate?
4-O-(1-hydroxy-2,2-dimethyl-6-propan-2-ylpiperidin-4-yl) 1-O-(1,2,2-trimethyl-6-propan-2-ylpiperidin-4-yl) cyclohexane-1,4-dicarboxylate has a molecular weight of 508.74 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(1-hydroxy-2,2-dimethyl-6-propan-2-ylpiperidin-4-yl) 1-O-(1,2,2-trimethyl-6-propan-2-ylpiperidin-4-yl) cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 121248216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).