1-(4-chlorophenyl)-4-[2-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]piperazine

C27H39ClN2O4 — CID 11134737

IUPAC1-(4-chlorophenyl)-4-[2-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]piperazine
SMILESC[C@H]1[C@@H](CCN2CCN(c3ccc(Cl)cc3)CC2)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C27H39ClN2O4/c1-18-4-9-23-19(2)24(31-25-27(23)22(18)10-12-26(3,32-25)33-34-27)11-13-29-14-16-30(17-15-29)21-7-5-20(28)6-8-21/h5-8,18-19,22-25H,4,9-17H2,1-3H3/t18-,19-,22+,23+,24-,25-,26+,27-/m1/s1
InChIKeyYUZBMFVGQHUSFQ-OKGDRXONSA-N
MW491.07 g/mol
LogP5.10
Rot. Bonds4

About 1-(4-chlorophenyl)-4-[2-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]piperazine

1-(4-chlorophenyl)-4-[2-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]piperazine (PubChem CID 11134737) has the molecular formula C27H39ClN2O4 and a molecular weight of 491.07 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4-[2-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]piperazine.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4-[2-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]piperazine
PubChem CID11134737
Molecular FormulaC27H39ClN2O4
Molecular Weight491.07 g/mol
Exact Mass490.26
IUPAC Name1-(4-chlorophenyl)-4-[2-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]piperazine
SMILESC[C@H]1[C@@H](CCN2CCN(c3ccc(Cl)cc3)CC2)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C27H39ClN2O4/c1-18-4-9-23-19(2)24(31-25-27(23)22(18)10-12-26(3,32-25)33-34-27)11-13-29-14-16-30(17-15-29)21-7-5-20(28)6-8-21/h5-8,18-19,22-25H,4,9-17H2,1-3H3/t18-,19-,22+,23+,24-,25-,26+,27-/m1/s1
InChIKeyYUZBMFVGQHUSFQ-OKGDRXONSA-N
XLogP5.10
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.07
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(4-chlorophenyl)-4-[2-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]piperazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-4-[2-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]piperazine?
The IUPAC name of 1-(4-chlorophenyl)-4-[2-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]piperazine (CID 11134737) is 1-(4-chlorophenyl)-4-[2-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]piperazine.
What is the SMILES notation for 1-(4-chlorophenyl)-4-[2-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]piperazine?
The canonical SMILES for 1-(4-chlorophenyl)-4-[2-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]piperazine is C[C@H]1[C@@H](CCN2CCN(c3ccc(Cl)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 1-(4-chlorophenyl)-4-[2-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]piperazine?
The InChIKey is YUZBMFVGQHUSFQ-OKGDRXONSA-N. The full InChI is InChI=1S/C27H39ClN2O4/c1-18-4-9-23-19(2)24(31-25-27(23)22(18)10-12-26(3,32-25)33-34-27)11-13-29-14-16-30(17-15-29)21-7-5-20(28)6-8-21/h5-8,18-19,22-25H,4,9-17H2,1-3H3/t18-,19-,22+,23+,24-,25-,26+,27-/m1/s1.
What are the key properties of 1-(4-chlorophenyl)-4-[2-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]piperazine?
1-(4-chlorophenyl)-4-[2-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]piperazine has a molecular weight of 491.07 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-4-[2-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]piperazine is sourced from PubChem (CID 11134737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).