(4-benzylpiperazin-1-yl)-[4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]phenyl]methanone

C33H42N2O6 — CID 171343176

IUPAC(4-benzylpiperazin-1-yl)-[4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]phenyl]methanone
SMILESC[C@H]1[C@@H](Oc2ccc(C(=O)N3CCN(Cc4ccccc4)CC3)cc2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C33H42N2O6/c1-22-9-14-28-23(2)30(38-31-33(28)27(22)15-16-32(3,39-31)40-41-33)37-26-12-10-25(11-13-26)29(36)35-19-17-34(18-20-35)21-24-7-5-4-6-8-24/h4-8,10-13,22-23,27-28,30-31H,9,14-21H2,1-3H3/t22-,23-,27+,28+,30+,31-,32-,33-/m1/s1
InChIKeyRHSMBNGLWAEPNR-OVFWZDFSSA-N
MW562.71 g/mol
LogP5.23
Rot. Bonds5

About (4-benzylpiperazin-1-yl)-[4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]phenyl]methanone

(4-benzylpiperazin-1-yl)-[4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]phenyl]methanone (PubChem CID 171343176) has the molecular formula C33H42N2O6 and a molecular weight of 562.71 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-[4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]phenyl]methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-[4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]phenyl]methanone
PubChem CID171343176
Molecular FormulaC33H42N2O6
Molecular Weight562.71 g/mol
Exact Mass562.30
IUPAC Name(4-benzylpiperazin-1-yl)-[4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]phenyl]methanone
SMILESC[C@H]1[C@@H](Oc2ccc(C(=O)N3CCN(Cc4ccccc4)CC3)cc2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C33H42N2O6/c1-22-9-14-28-23(2)30(38-31-33(28)27(22)15-16-32(3,39-31)40-41-33)37-26-12-10-25(11-13-26)29(36)35-19-17-34(18-20-35)21-24-7-5-4-6-8-24/h4-8,10-13,22-23,27-28,30-31H,9,14-21H2,1-3H3/t22-,23-,27+,28+,30+,31-,32-,33-/m1/s1
InChIKeyRHSMBNGLWAEPNR-OVFWZDFSSA-N
XLogP5.23
TPSA69.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.71
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4-benzylpiperazin-1-yl)-[4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]phenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-[4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]phenyl]methanone?
The IUPAC name of (4-benzylpiperazin-1-yl)-[4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]phenyl]methanone (CID 171343176) is (4-benzylpiperazin-1-yl)-[4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]phenyl]methanone.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-[4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]phenyl]methanone?
The canonical SMILES for (4-benzylpiperazin-1-yl)-[4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]phenyl]methanone is C[C@H]1[C@@H](Oc2ccc(C(=O)N3CCN(Cc4ccccc4)CC3)cc2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3.
What is the InChIKey of (4-benzylpiperazin-1-yl)-[4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]phenyl]methanone?
The InChIKey is RHSMBNGLWAEPNR-OVFWZDFSSA-N. The full InChI is InChI=1S/C33H42N2O6/c1-22-9-14-28-23(2)30(38-31-33(28)27(22)15-16-32(3,39-31)40-41-33)37-26-12-10-25(11-13-26)29(36)35-19-17-34(18-20-35)21-24-7-5-4-6-8-24/h4-8,10-13,22-23,27-28,30-31H,9,14-21H2,1-3H3/t22-,23-,27+,28+,30+,31-,32-,33-/m1/s1.
What are the key properties of (4-benzylpiperazin-1-yl)-[4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]phenyl]methanone?
(4-benzylpiperazin-1-yl)-[4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]phenyl]methanone has a molecular weight of 562.71 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-[4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]phenyl]methanone is sourced from PubChem (CID 171343176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).