[(3R,3aS)-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] prop-2-enoate

C28H31N3O4 — CID 11260018

IUPAC[(3R,3aS)-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] prop-2-enoate
SMILESC=CC(=O)Oc1ccc2c(c1)OC[C@@H]1C2=NO[C@H]1CN1CCN(C/C(C)=C/c2ccccc2)CC1
InChIInChI=1S/C28H31N3O4/c1-3-27(32)34-22-9-10-23-25(16-22)33-19-24-26(35-29-28(23)24)18-31-13-11-30(12-14-31)17-20(2)15-21-7-5-4-6-8-21/h3-10,15-16,24,26H,1,11-14,17-19H2,2H3/b20-15+/t24-,26-/m0/s1
InChIKeyQHCZSHHKZDDCEC-MSKIIMLESA-N
MW473.57 g/mol
LogP3.61
Rot. Bonds7

About [(3R,3aS)-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] prop-2-enoate

[(3R,3aS)-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] prop-2-enoate (PubChem CID 11260018) has the molecular formula C28H31N3O4 and a molecular weight of 473.57 g/mol. Its IUPAC name is [(3R,3aS)-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] prop-2-enoate.

Molecular Properties

Compound Name[(3R,3aS)-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] prop-2-enoate
PubChem CID11260018
Molecular FormulaC28H31N3O4
Molecular Weight473.57 g/mol
Exact Mass473.23
IUPAC Name[(3R,3aS)-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] prop-2-enoate
SMILESC=CC(=O)Oc1ccc2c(c1)OC[C@@H]1C2=NO[C@H]1CN1CCN(C/C(C)=C/c2ccccc2)CC1
InChIInChI=1S/C28H31N3O4/c1-3-27(32)34-22-9-10-23-25(16-22)33-19-24-26(35-29-28(23)24)18-31-13-11-30(12-14-31)17-20(2)15-21-7-5-4-6-8-21/h3-10,15-16,24,26H,1,11-14,17-19H2,2H3/b20-15+/t24-,26-/m0/s1
InChIKeyQHCZSHHKZDDCEC-MSKIIMLESA-N
XLogP3.61
TPSA63.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R,3aS)-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] prop-2-enoate?
The IUPAC name of [(3R,3aS)-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] prop-2-enoate (CID 11260018) is [(3R,3aS)-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] prop-2-enoate.
What is the SMILES notation for [(3R,3aS)-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] prop-2-enoate?
The canonical SMILES for [(3R,3aS)-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] prop-2-enoate is C=CC(=O)Oc1ccc2c(c1)OC[C@@H]1C2=NO[C@H]1CN1CCN(C/C(C)=C/c2ccccc2)CC1.
What is the InChIKey of [(3R,3aS)-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] prop-2-enoate?
The InChIKey is QHCZSHHKZDDCEC-MSKIIMLESA-N. The full InChI is InChI=1S/C28H31N3O4/c1-3-27(32)34-22-9-10-23-25(16-22)33-19-24-26(35-29-28(23)24)18-31-13-11-30(12-14-31)17-20(2)15-21-7-5-4-6-8-21/h3-10,15-16,24,26H,1,11-14,17-19H2,2H3/b20-15+/t24-,26-/m0/s1.
What are the key properties of [(3R,3aS)-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] prop-2-enoate?
[(3R,3aS)-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] prop-2-enoate has a molecular weight of 473.57 g/mol, XLogP of 3.61, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aS)-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] prop-2-enoate is sourced from PubChem (CID 11260018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).