[4-(2-hydroxyethyl)piperazin-1-yl]-[(1S,4R)-3-(1-phenylmethoxyethenyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methanone

C22H30N2O4 — CID 142603519

IUPAC[4-(2-hydroxyethyl)piperazin-1-yl]-[(1S,4R)-3-(1-phenylmethoxyethenyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methanone
SMILESC=C(OCc1ccccc1)C1C(C(=O)N2CCN(CCO)CC2)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C22H30N2O4/c1-16(27-15-17-5-3-2-4-6-17)20-18-7-8-19(28-18)21(20)22(26)24-11-9-23(10-12-24)13-14-25/h2-6,18-21,25H,1,7-15H2/t18-,19+,20?,21?/m1/s1
InChIKeyMZPXKUXZERYHGE-QAJIEZEQSA-N
MW386.49 g/mol
LogP1.65
Rot. Bonds7

About [4-(2-hydroxyethyl)piperazin-1-yl]-[(1S,4R)-3-(1-phenylmethoxyethenyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methanone

[4-(2-hydroxyethyl)piperazin-1-yl]-[(1S,4R)-3-(1-phenylmethoxyethenyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methanone (PubChem CID 142603519) has the molecular formula C22H30N2O4 and a molecular weight of 386.49 g/mol. Its IUPAC name is [4-(2-hydroxyethyl)piperazin-1-yl]-[(1S,4R)-3-(1-phenylmethoxyethenyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methanone.

Molecular Properties

Compound Name[4-(2-hydroxyethyl)piperazin-1-yl]-[(1S,4R)-3-(1-phenylmethoxyethenyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methanone
PubChem CID142603519
Molecular FormulaC22H30N2O4
Molecular Weight386.49 g/mol
Exact Mass386.22
IUPAC Name[4-(2-hydroxyethyl)piperazin-1-yl]-[(1S,4R)-3-(1-phenylmethoxyethenyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methanone
SMILESC=C(OCc1ccccc1)C1C(C(=O)N2CCN(CCO)CC2)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C22H30N2O4/c1-16(27-15-17-5-3-2-4-6-17)20-18-7-8-19(28-18)21(20)22(26)24-11-9-23(10-12-24)13-14-25/h2-6,18-21,25H,1,7-15H2/t18-,19+,20?,21?/m1/s1
InChIKeyMZPXKUXZERYHGE-QAJIEZEQSA-N
XLogP1.65
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

benzyl 4-(2-hydroxyethyl)-1,4-diazepane-1-carboxylate
CID 63308848
benzyl (6R)-8-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-6-methylspiro[2.5]octane-7-carboxylate
CID 145041235
benzyl (1R,7S)-8-oxa-3-azabicyclo[5.1.0]octane-3-carboxylate
CID 89171157
(1R,2S,3S,4R)-3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124767591
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-(2,2-dimethylpropyl)piperazine-1-carboxylate
CID 110290734
benzyl 4-(3-oxopropyl)piperazine-1-carboxylate
CID 87851629
benzyl 4-pentylpiperazine-1-carboxylate
CID 20795377
benzyl 3-[1-(2-hydroxyethyl)azepane-4-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 123642606
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 4-(2,3-dihydroxypropyl)piperazine-1-carboxylate
CID 166610780
4-(1-phenylmethoxycarbonylpiperidine-4-carbonyl)piperazine-1-carboxylic acid
CID 139534540

Frequently Asked Questions

What is the IUPAC name of [4-(2-hydroxyethyl)piperazin-1-yl]-[(1S,4R)-3-(1-phenylmethoxyethenyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methanone?
The IUPAC name of [4-(2-hydroxyethyl)piperazin-1-yl]-[(1S,4R)-3-(1-phenylmethoxyethenyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methanone (CID 142603519) is [4-(2-hydroxyethyl)piperazin-1-yl]-[(1S,4R)-3-(1-phenylmethoxyethenyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methanone.
What is the SMILES notation for [4-(2-hydroxyethyl)piperazin-1-yl]-[(1S,4R)-3-(1-phenylmethoxyethenyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methanone?
The canonical SMILES for [4-(2-hydroxyethyl)piperazin-1-yl]-[(1S,4R)-3-(1-phenylmethoxyethenyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methanone is C=C(OCc1ccccc1)C1C(C(=O)N2CCN(CCO)CC2)[C@@H]2CC[C@H]1O2.
What is the InChIKey of [4-(2-hydroxyethyl)piperazin-1-yl]-[(1S,4R)-3-(1-phenylmethoxyethenyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methanone?
The InChIKey is MZPXKUXZERYHGE-QAJIEZEQSA-N. The full InChI is InChI=1S/C22H30N2O4/c1-16(27-15-17-5-3-2-4-6-17)20-18-7-8-19(28-18)21(20)22(26)24-11-9-23(10-12-24)13-14-25/h2-6,18-21,25H,1,7-15H2/t18-,19+,20?,21?/m1/s1.
What are the key properties of [4-(2-hydroxyethyl)piperazin-1-yl]-[(1S,4R)-3-(1-phenylmethoxyethenyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methanone?
[4-(2-hydroxyethyl)piperazin-1-yl]-[(1S,4R)-3-(1-phenylmethoxyethenyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methanone has a molecular weight of 386.49 g/mol, XLogP of 1.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-hydroxyethyl)piperazin-1-yl]-[(1S,4R)-3-(1-phenylmethoxyethenyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methanone is sourced from PubChem (CID 142603519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).