1-phenyl-4-[(1R,2S,5S,6R)-2-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptan-5-yl]piperazine

C22H26N2O3 — CID 10737641

IUPAC1-phenyl-4-[(1R,2S,5S,6R)-2-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptan-5-yl]piperazine
SMILESc1ccc(CO[C@H]2OC[C@H](N3CCN(c4ccccc4)CC3)[C@H]3O[C@@H]23)cc1
InChIInChI=1S/C22H26N2O3/c1-3-7-17(8-4-1)15-25-22-21-20(27-21)19(16-26-22)24-13-11-23(12-14-24)18-9-5-2-6-10-18/h1-10,19-22H,11-16H2/t19-,20+,21+,22-/m0/s1
InChIKeyPUYLOZSWFGSWCU-CBPXPLCBSA-N
MW366.46 g/mol
LogP2.52
Rot. Bonds5

About 1-phenyl-4-[(1R,2S,5S,6R)-2-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptan-5-yl]piperazine

1-phenyl-4-[(1R,2S,5S,6R)-2-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptan-5-yl]piperazine (PubChem CID 10737641) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is 1-phenyl-4-[(1R,2S,5S,6R)-2-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptan-5-yl]piperazine.

Molecular Properties

Compound Name1-phenyl-4-[(1R,2S,5S,6R)-2-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptan-5-yl]piperazine
PubChem CID10737641
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name1-phenyl-4-[(1R,2S,5S,6R)-2-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptan-5-yl]piperazine
SMILESc1ccc(CO[C@H]2OC[C@H](N3CCN(c4ccccc4)CC3)[C@H]3O[C@@H]23)cc1
InChIInChI=1S/C22H26N2O3/c1-3-7-17(8-4-1)15-25-22-21-20(27-21)19(16-26-22)24-13-11-23(12-14-24)18-9-5-2-6-10-18/h1-10,19-22H,11-16H2/t19-,20+,21+,22-/m0/s1
InChIKeyPUYLOZSWFGSWCU-CBPXPLCBSA-N
XLogP2.52
TPSA37.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(1R,2S,5R,6R)-5-(methoxymethoxy)-2-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptane
CID 101477370
(1R,2S,5S,6R)-5-(methoxymethoxy)-2-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptane
CID 100974809
(4aS,7S,8S,8aR)-1,4-diphenyl-7-phenylmethoxy-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-8-ol
CID 15851190
(4aR,7S,8R,8aS)-1,4-diphenyl-7-phenylmethoxy-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-8-ol
CID 15851191
(1R,2R,5S,6R)-5-(2-methylprop-2-enyl)-2-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptane
CID 122211217
(1S,2S,4S,5S,7S)-7-phenylmethoxy-3,6,8-trioxatricyclo[3.2.2.02,4]nonane
CID 23351831
(1S,4S,5S,6R)-4-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptan-5-ol
CID 15939647
(2R,3R,4S,5S)-2-phenylmethoxyoxane-3,4,5-triol
CID 11253449
(2R,3S,4R,5S)-2-phenylmethoxyoxane-3,4,5-triol
CID 11564962
(2S,4aR,6S,7R,8S,8aS)-2-phenyl-6,7,8-tris(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 97045413
(2R,4aS,6R,7R,8S,8aR)-2-phenyl-6,7,8-tris(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 71776412
(2R,3R,4aR,5S,8S,8aS)-2,3-dimethyl-2,3,5-tris(phenylmethoxy)-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-ol
CID 11641941

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-4-[(1R,2S,5S,6R)-2-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptan-5-yl]piperazine?
The IUPAC name of 1-phenyl-4-[(1R,2S,5S,6R)-2-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptan-5-yl]piperazine (CID 10737641) is 1-phenyl-4-[(1R,2S,5S,6R)-2-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptan-5-yl]piperazine.
What is the SMILES notation for 1-phenyl-4-[(1R,2S,5S,6R)-2-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptan-5-yl]piperazine?
The canonical SMILES for 1-phenyl-4-[(1R,2S,5S,6R)-2-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptan-5-yl]piperazine is c1ccc(CO[C@H]2OC[C@H](N3CCN(c4ccccc4)CC3)[C@H]3O[C@@H]23)cc1.
What is the InChIKey of 1-phenyl-4-[(1R,2S,5S,6R)-2-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptan-5-yl]piperazine?
The InChIKey is PUYLOZSWFGSWCU-CBPXPLCBSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-3-7-17(8-4-1)15-25-22-21-20(27-21)19(16-26-22)24-13-11-23(12-14-24)18-9-5-2-6-10-18/h1-10,19-22H,11-16H2/t19-,20+,21+,22-/m0/s1.
What are the key properties of 1-phenyl-4-[(1R,2S,5S,6R)-2-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptan-5-yl]piperazine?
1-phenyl-4-[(1R,2S,5S,6R)-2-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptan-5-yl]piperazine has a molecular weight of 366.46 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-4-[(1R,2S,5S,6R)-2-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptan-5-yl]piperazine is sourced from PubChem (CID 10737641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).