1-O-[2-[1-[4-[2-[3-hydroxy-5-(2-piperidin-4-ylpropan-2-yloxycarbonyl)benzoyl]oxypropan-2-yl]piperidin-1-yl]piperidin-4-yl]propan-2-yl] 2-O-(2-piperidin-4-ylpropan-2-yl) 4-hydroxybenzene-1,2-dicarboxylate

C48H70N4O10 — CID 170254980

IUPAC1-O-[2-[1-[4-[2-[3-hydroxy-5-(2-piperidin-4-ylpropan-2-yloxycarbonyl)benzoyl]oxypropan-2-yl]piperidin-1-yl]piperidin-4-yl]propan-2-yl] 2-O-(2-piperidin-4-ylpropan-2-yl) 4-hydroxybenzene-1,2-dicarboxylate
SMILESCC(C)(OC(=O)c1cc(O)cc(C(=O)OC(C)(C)C2CCN(N3CCC(C(C)(C)OC(=O)c4ccc(O)cc4C(=O)OC(C)(C)C4CCNCC4)CC3)CC2)c1)C1CCNCC1
InChIInChI=1S/C48H70N4O10/c1-45(2,33-11-19-49-20-12-33)59-41(55)31-27-32(29-38(54)28-31)42(56)60-47(5,6)35-15-23-51(24-16-35)52-25-17-36(18-26-52)48(7,8)61-43(57)39-10-9-37(53)30-40(39)44(58)62-46(3,4)34-13-21-50-22-14-34/h9-10,27-30,33-36,49-50,53-54H,11-26H2,1-8H3
InChIKeyYGTMPWYSCCVAFH-UHFFFAOYSA-N
MW863.11 g/mol
LogP6.88
Rot. Bonds13

About 1-O-[2-[1-[4-[2-[3-hydroxy-5-(2-piperidin-4-ylpropan-2-yloxycarbonyl)benzoyl]oxypropan-2-yl]piperidin-1-yl]piperidin-4-yl]propan-2-yl] 2-O-(2-piperidin-4-ylpropan-2-yl) 4-hydroxybenzene-1,2-dicarboxylate

1-O-[2-[1-[4-[2-[3-hydroxy-5-(2-piperidin-4-ylpropan-2-yloxycarbonyl)benzoyl]oxypropan-2-yl]piperidin-1-yl]piperidin-4-yl]propan-2-yl] 2-O-(2-piperidin-4-ylpropan-2-yl) 4-hydroxybenzene-1,2-dicarboxylate (PubChem CID 170254980) has the molecular formula C48H70N4O10 and a molecular weight of 863.11 g/mol. Its IUPAC name is 1-O-[2-[1-[4-[2-[3-hydroxy-5-(2-piperidin-4-ylpropan-2-yloxycarbonyl)benzoyl]oxypropan-2-yl]piperidin-1-yl]piperidin-4-yl]propan-2-yl] 2-O-(2-piperidin-4-ylpropan-2-yl) 4-hydroxybenzene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-[2-[1-[4-[2-[3-hydroxy-5-(2-piperidin-4-ylpropan-2-yloxycarbonyl)benzoyl]oxypropan-2-yl]piperidin-1-yl]piperidin-4-yl]propan-2-yl] 2-O-(2-piperidin-4-ylpropan-2-yl) 4-hydroxybenzene-1,2-dicarboxylate
PubChem CID170254980
Molecular FormulaC48H70N4O10
Molecular Weight863.11 g/mol
Exact Mass862.51
IUPAC Name1-O-[2-[1-[4-[2-[3-hydroxy-5-(2-piperidin-4-ylpropan-2-yloxycarbonyl)benzoyl]oxypropan-2-yl]piperidin-1-yl]piperidin-4-yl]propan-2-yl] 2-O-(2-piperidin-4-ylpropan-2-yl) 4-hydroxybenzene-1,2-dicarboxylate
SMILESCC(C)(OC(=O)c1cc(O)cc(C(=O)OC(C)(C)C2CCN(N3CCC(C(C)(C)OC(=O)c4ccc(O)cc4C(=O)OC(C)(C)C4CCNCC4)CC3)CC2)c1)C1CCNCC1
InChIInChI=1S/C48H70N4O10/c1-45(2,33-11-19-49-20-12-33)59-41(55)31-27-32(29-38(54)28-31)42(56)60-47(5,6)35-15-23-51(24-16-35)52-25-17-36(18-26-52)48(7,8)61-43(57)39-10-9-37(53)30-40(39)44(58)62-46(3,4)34-13-21-50-22-14-34/h9-10,27-30,33-36,49-50,53-54H,11-26H2,1-8H3
InChIKeyYGTMPWYSCCVAFH-UHFFFAOYSA-N
XLogP6.88
TPSA176.20 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500863.11
LogP ≤ 56.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 1-O-[2-[1-[4-[2-[3-hydroxy-5-(2-piperidin-4-ylpropan-2-yloxycarbonyl)benzoyl]oxypropan-2-yl]piperidin-1-yl]piperidin-4-yl]propan-2-yl] 2-O-(2-piperidin-4-ylpropan-2-yl) 4-hydroxybenzene-1,2-dicarboxylate with MolForge

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Related Compounds

2-piperidin-4-ylpropan-2-yl 2,5-dihydroxybenzoate
CID 155075349
2-piperidin-4-ylpropan-2-yl 6-hydroxynaphthalene-2-carboxylate
CID 155075746
bis(2-piperidin-4-ylpropan-2-yl) 5-bromobenzene-1,3-dicarboxylate
CID 155605297
bis(2-piperidin-4-ylpropan-2-yl) 4-bromobenzene-1,3-dicarboxylate
CID 155605322
2-piperidin-4-ylpropan-2-yl 6-methoxynaphthalene-2-carboxylate
CID 155075561
2-piperidin-4-ylpropan-2-yl 4-bromobenzoate
CID 155605413
2-piperidin-4-ylpropan-2-yl 2-(2,5-dihydroxyphenyl)acetate
CID 155075664
2-piperidin-4-ylpropan-2-yl 3,4-dichlorobenzoate
CID 155075487
2-piperidin-4-ylpropan-2-yl 4-iodo-2-methoxybenzoate
CID 154609279
2-piperidin-4-ylpropan-2-yl 4-bromo-3-methylbenzoate
CID 155605314
2-piperidin-4-ylpropan-2-yl 2-bromo-5-iodobenzoate
CID 154609291
2-piperidin-4-ylpropan-2-yl 3-bromo-5-iodobenzoate
CID 154609259

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-[1-[4-[2-[3-hydroxy-5-(2-piperidin-4-ylpropan-2-yloxycarbonyl)benzoyl]oxypropan-2-yl]piperidin-1-yl]piperidin-4-yl]propan-2-yl] 2-O-(2-piperidin-4-ylpropan-2-yl) 4-hydroxybenzene-1,2-dicarboxylate?
The IUPAC name of 1-O-[2-[1-[4-[2-[3-hydroxy-5-(2-piperidin-4-ylpropan-2-yloxycarbonyl)benzoyl]oxypropan-2-yl]piperidin-1-yl]piperidin-4-yl]propan-2-yl] 2-O-(2-piperidin-4-ylpropan-2-yl) 4-hydroxybenzene-1,2-dicarboxylate (CID 170254980) is 1-O-[2-[1-[4-[2-[3-hydroxy-5-(2-piperidin-4-ylpropan-2-yloxycarbonyl)benzoyl]oxypropan-2-yl]piperidin-1-yl]piperidin-4-yl]propan-2-yl] 2-O-(2-piperidin-4-ylpropan-2-yl) 4-hydroxybenzene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-[2-[1-[4-[2-[3-hydroxy-5-(2-piperidin-4-ylpropan-2-yloxycarbonyl)benzoyl]oxypropan-2-yl]piperidin-1-yl]piperidin-4-yl]propan-2-yl] 2-O-(2-piperidin-4-ylpropan-2-yl) 4-hydroxybenzene-1,2-dicarboxylate?
The canonical SMILES for 1-O-[2-[1-[4-[2-[3-hydroxy-5-(2-piperidin-4-ylpropan-2-yloxycarbonyl)benzoyl]oxypropan-2-yl]piperidin-1-yl]piperidin-4-yl]propan-2-yl] 2-O-(2-piperidin-4-ylpropan-2-yl) 4-hydroxybenzene-1,2-dicarboxylate is CC(C)(OC(=O)c1cc(O)cc(C(=O)OC(C)(C)C2CCN(N3CCC(C(C)(C)OC(=O)c4ccc(O)cc4C(=O)OC(C)(C)C4CCNCC4)CC3)CC2)c1)C1CCNCC1.
What is the InChIKey of 1-O-[2-[1-[4-[2-[3-hydroxy-5-(2-piperidin-4-ylpropan-2-yloxycarbonyl)benzoyl]oxypropan-2-yl]piperidin-1-yl]piperidin-4-yl]propan-2-yl] 2-O-(2-piperidin-4-ylpropan-2-yl) 4-hydroxybenzene-1,2-dicarboxylate?
The InChIKey is YGTMPWYSCCVAFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H70N4O10/c1-45(2,33-11-19-49-20-12-33)59-41(55)31-27-32(29-38(54)28-31)42(56)60-47(5,6)35-15-23-51(24-16-35)52-25-17-36(18-26-52)48(7,8)61-43(57)39-10-9-37(53)30-40(39)44(58)62-46(3,4)34-13-21-50-22-14-34/h9-10,27-30,33-36,49-50,53-54H,11-26H2,1-8H3.
What are the key properties of 1-O-[2-[1-[4-[2-[3-hydroxy-5-(2-piperidin-4-ylpropan-2-yloxycarbonyl)benzoyl]oxypropan-2-yl]piperidin-1-yl]piperidin-4-yl]propan-2-yl] 2-O-(2-piperidin-4-ylpropan-2-yl) 4-hydroxybenzene-1,2-dicarboxylate?
1-O-[2-[1-[4-[2-[3-hydroxy-5-(2-piperidin-4-ylpropan-2-yloxycarbonyl)benzoyl]oxypropan-2-yl]piperidin-1-yl]piperidin-4-yl]propan-2-yl] 2-O-(2-piperidin-4-ylpropan-2-yl) 4-hydroxybenzene-1,2-dicarboxylate has a molecular weight of 863.11 g/mol, XLogP of 6.88, 13 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-[1-[4-[2-[3-hydroxy-5-(2-piperidin-4-ylpropan-2-yloxycarbonyl)benzoyl]oxypropan-2-yl]piperidin-1-yl]piperidin-4-yl]propan-2-yl] 2-O-(2-piperidin-4-ylpropan-2-yl) 4-hydroxybenzene-1,2-dicarboxylate is sourced from PubChem (CID 170254980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).