1-O-[3,5-di(propan-2-yl)cyclohexyl] 1-O,7-O-bis[2,6-di(propan-2-yl)piperidin-4-yl] heptane-1,1,7-tricarboxylate

C44H80N2O6 — CID 147552886

IUPAC1-O-[3,5-di(propan-2-yl)cyclohexyl] 1-O,7-O-bis[2,6-di(propan-2-yl)piperidin-4-yl] heptane-1,1,7-tricarboxylate
SMILESCC(C)C1CC(OC(=O)C(CCCCCCC(=O)OC2CC(C(C)C)NC(C(C)C)C2)C(=O)OC2CC(C(C)C)NC(C(C)C)C2)CC(C(C)C)C1
InChIInChI=1S/C44H80N2O6/c1-26(2)32-19-33(27(3)4)21-34(20-32)51-43(48)37(44(49)52-36-24-40(30(9)10)46-41(25-36)31(11)12)17-15-13-14-16-18-42(47)50-35-22-38(28(5)6)45-39(23-35)29(7)8/h26-41,45-46H,13-25H2,1-12H3
InChIKeyFRCRNZHWZJKEKQ-UHFFFAOYSA-N
MW733.13 g/mol
LogP9.27
Rot. Bonds18

About 1-O-[3,5-di(propan-2-yl)cyclohexyl] 1-O,7-O-bis[2,6-di(propan-2-yl)piperidin-4-yl] heptane-1,1,7-tricarboxylate

1-O-[3,5-di(propan-2-yl)cyclohexyl] 1-O,7-O-bis[2,6-di(propan-2-yl)piperidin-4-yl] heptane-1,1,7-tricarboxylate (PubChem CID 147552886) has the molecular formula C44H80N2O6 and a molecular weight of 733.13 g/mol. Its IUPAC name is 1-O-[3,5-di(propan-2-yl)cyclohexyl] 1-O,7-O-bis[2,6-di(propan-2-yl)piperidin-4-yl] heptane-1,1,7-tricarboxylate.

Molecular Properties

Compound Name1-O-[3,5-di(propan-2-yl)cyclohexyl] 1-O,7-O-bis[2,6-di(propan-2-yl)piperidin-4-yl] heptane-1,1,7-tricarboxylate
PubChem CID147552886
Molecular FormulaC44H80N2O6
Molecular Weight733.13 g/mol
Exact Mass732.60
IUPAC Name1-O-[3,5-di(propan-2-yl)cyclohexyl] 1-O,7-O-bis[2,6-di(propan-2-yl)piperidin-4-yl] heptane-1,1,7-tricarboxylate
SMILESCC(C)C1CC(OC(=O)C(CCCCCCC(=O)OC2CC(C(C)C)NC(C(C)C)C2)C(=O)OC2CC(C(C)C)NC(C(C)C)C2)CC(C(C)C)C1
InChIInChI=1S/C44H80N2O6/c1-26(2)32-19-33(27(3)4)21-34(20-32)51-43(48)37(44(49)52-36-24-40(30(9)10)46-41(25-36)31(11)12)17-15-13-14-16-18-42(47)50-35-22-38(28(5)6)45-39(23-35)29(7)8/h26-41,45-46H,13-25H2,1-12H3
InChIKeyFRCRNZHWZJKEKQ-UHFFFAOYSA-N
XLogP9.27
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.13
LogP ≤ 59.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-O-[3,5-di(propan-2-yl)cyclohexyl] 1-O,7-O-bis[2,6-di(propan-2-yl)piperidin-4-yl] heptane-1,1,7-tricarboxylate with MolForge

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Related Compounds

1-O-(3,3-dimethyl-5-propan-2-ylcyclohexyl) 1-O,7-O-bis(2,2-dimethyl-6-propan-2-ylpiperidin-4-yl) heptane-1,1,7-tricarboxylate
CID 158684661
bis(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) decanedioate
CID 22615900
tetrakis(2,2-dimethyl-6-propan-2-ylpiperidin-4-yl) butane-1,1,2,4-tetracarboxylate
CID 121247883
(3-methyl-5-propan-2-ylcyclohexyl) 2-hydroxypropanoate
CID 57120785
10-O-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 1-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-methyldecanedioate
CID 118137040
6-O-cyclohexyl 1-O-(7-methyloctyl) hexanedioate
CID 140963269
bis(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) heptanedioate
CID 121244522
CID 140704439
CID 140704439
cyclopropyl decanoate
CID 154321154
bis(2-methylpropyl) 2-propan-2-ylpentadecanedioate
CID 87116293
bis(2-methylpropyl) 3-propan-2-ylnonadecanedioate
CID 87117444
(3-ethylcyclohexyl) 5-aminohexanoate
CID 82847639

Frequently Asked Questions

What is the IUPAC name of 1-O-[3,5-di(propan-2-yl)cyclohexyl] 1-O,7-O-bis[2,6-di(propan-2-yl)piperidin-4-yl] heptane-1,1,7-tricarboxylate?
The IUPAC name of 1-O-[3,5-di(propan-2-yl)cyclohexyl] 1-O,7-O-bis[2,6-di(propan-2-yl)piperidin-4-yl] heptane-1,1,7-tricarboxylate (CID 147552886) is 1-O-[3,5-di(propan-2-yl)cyclohexyl] 1-O,7-O-bis[2,6-di(propan-2-yl)piperidin-4-yl] heptane-1,1,7-tricarboxylate.
What is the SMILES notation for 1-O-[3,5-di(propan-2-yl)cyclohexyl] 1-O,7-O-bis[2,6-di(propan-2-yl)piperidin-4-yl] heptane-1,1,7-tricarboxylate?
The canonical SMILES for 1-O-[3,5-di(propan-2-yl)cyclohexyl] 1-O,7-O-bis[2,6-di(propan-2-yl)piperidin-4-yl] heptane-1,1,7-tricarboxylate is CC(C)C1CC(OC(=O)C(CCCCCCC(=O)OC2CC(C(C)C)NC(C(C)C)C2)C(=O)OC2CC(C(C)C)NC(C(C)C)C2)CC(C(C)C)C1.
What is the InChIKey of 1-O-[3,5-di(propan-2-yl)cyclohexyl] 1-O,7-O-bis[2,6-di(propan-2-yl)piperidin-4-yl] heptane-1,1,7-tricarboxylate?
The InChIKey is FRCRNZHWZJKEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H80N2O6/c1-26(2)32-19-33(27(3)4)21-34(20-32)51-43(48)37(44(49)52-36-24-40(30(9)10)46-41(25-36)31(11)12)17-15-13-14-16-18-42(47)50-35-22-38(28(5)6)45-39(23-35)29(7)8/h26-41,45-46H,13-25H2,1-12H3.
What are the key properties of 1-O-[3,5-di(propan-2-yl)cyclohexyl] 1-O,7-O-bis[2,6-di(propan-2-yl)piperidin-4-yl] heptane-1,1,7-tricarboxylate?
1-O-[3,5-di(propan-2-yl)cyclohexyl] 1-O,7-O-bis[2,6-di(propan-2-yl)piperidin-4-yl] heptane-1,1,7-tricarboxylate has a molecular weight of 733.13 g/mol, XLogP of 9.27, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[3,5-di(propan-2-yl)cyclohexyl] 1-O,7-O-bis[2,6-di(propan-2-yl)piperidin-4-yl] heptane-1,1,7-tricarboxylate is sourced from PubChem (CID 147552886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).