[(3aR)-8-methoxy-3-[[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazol-7-yl]methanol

C27H33N3O4 — CID 89340569

IUPAC[(3aR)-8-methoxy-3-[[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazol-7-yl]methanol
SMILESCOc1cc2c(cc1CO)OC[C@H]1C2=NOC1CN1CCN(C/C(C)=C/c2ccccc2)CC1
InChIInChI=1S/C27H33N3O4/c1-19(12-20-6-4-3-5-7-20)15-29-8-10-30(11-9-29)16-26-23-18-33-25-13-21(17-31)24(32-2)14-22(25)27(23)28-34-26/h3-7,12-14,23,26,31H,8-11,15-18H2,1-2H3/b19-12+/t23-,26?/m1/s1
InChIKeyMTHYHBITPQMYNQ-XMDFLPPPSA-N
MW463.58 g/mol
LogP3.02
Rot. Bonds7

About [(3aR)-8-methoxy-3-[[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazol-7-yl]methanol

[(3aR)-8-methoxy-3-[[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazol-7-yl]methanol (PubChem CID 89340569) has the molecular formula C27H33N3O4 and a molecular weight of 463.58 g/mol. Its IUPAC name is [(3aR)-8-methoxy-3-[[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazol-7-yl]methanol.

Molecular Properties

Compound Name[(3aR)-8-methoxy-3-[[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazol-7-yl]methanol
PubChem CID89340569
Molecular FormulaC27H33N3O4
Molecular Weight463.58 g/mol
Exact Mass463.25
IUPAC Name[(3aR)-8-methoxy-3-[[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazol-7-yl]methanol
SMILESCOc1cc2c(cc1CO)OC[C@H]1C2=NOC1CN1CCN(C/C(C)=C/c2ccccc2)CC1
InChIInChI=1S/C27H33N3O4/c1-19(12-20-6-4-3-5-7-20)15-29-8-10-30(11-9-29)16-26-23-18-33-25-13-21(17-31)24(32-2)14-22(25)27(23)28-34-26/h3-7,12-14,23,26,31H,8-11,15-18H2,1-2H3/b19-12+/t23-,26?/m1/s1
InChIKeyMTHYHBITPQMYNQ-XMDFLPPPSA-N
XLogP3.02
TPSA66.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(3aR)-8-methoxy-3-[[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazol-7-yl]methanol?
The IUPAC name of [(3aR)-8-methoxy-3-[[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazol-7-yl]methanol (CID 89340569) is [(3aR)-8-methoxy-3-[[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazol-7-yl]methanol.
What is the SMILES notation for [(3aR)-8-methoxy-3-[[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazol-7-yl]methanol?
The canonical SMILES for [(3aR)-8-methoxy-3-[[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazol-7-yl]methanol is COc1cc2c(cc1CO)OC[C@H]1C2=NOC1CN1CCN(C/C(C)=C/c2ccccc2)CC1.
What is the InChIKey of [(3aR)-8-methoxy-3-[[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazol-7-yl]methanol?
The InChIKey is MTHYHBITPQMYNQ-XMDFLPPPSA-N. The full InChI is InChI=1S/C27H33N3O4/c1-19(12-20-6-4-3-5-7-20)15-29-8-10-30(11-9-29)16-26-23-18-33-25-13-21(17-31)24(32-2)14-22(25)27(23)28-34-26/h3-7,12-14,23,26,31H,8-11,15-18H2,1-2H3/b19-12+/t23-,26?/m1/s1.
What are the key properties of [(3aR)-8-methoxy-3-[[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazol-7-yl]methanol?
[(3aR)-8-methoxy-3-[[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazol-7-yl]methanol has a molecular weight of 463.58 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR)-8-methoxy-3-[[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazol-7-yl]methanol is sourced from PubChem (CID 89340569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).