3-[[4-(2-methyl-3-phenylprop-2-enyl)piperazin-1-yl]methyl]-7-(nitrosomethyl)-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazole

C26H30N4O3 — CID 91396035

IUPAC3-[[4-(2-methyl-3-phenylprop-2-enyl)piperazin-1-yl]methyl]-7-(nitrosomethyl)-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazole
SMILESCC(=Cc1ccccc1)CN1CCN(CC2ON=C3c4ccc(CN=O)cc4OCC32)CC1
InChIInChI=1S/C26H30N4O3/c1-19(13-20-5-3-2-4-6-20)16-29-9-11-30(12-10-29)17-25-23-18-32-24-14-21(15-27-31)7-8-22(24)26(23)28-33-25/h2-8,13-14,23,25H,9-12,15-18H2,1H3
InChIKeyPYSYUZJYAXTSPX-UHFFFAOYSA-N
MW446.55 g/mol
LogP3.79
Rot. Bonds7

About 3-[[4-(2-methyl-3-phenylprop-2-enyl)piperazin-1-yl]methyl]-7-(nitrosomethyl)-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazole

3-[[4-(2-methyl-3-phenylprop-2-enyl)piperazin-1-yl]methyl]-7-(nitrosomethyl)-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazole (PubChem CID 91396035) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is 3-[[4-(2-methyl-3-phenylprop-2-enyl)piperazin-1-yl]methyl]-7-(nitrosomethyl)-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazole.

Molecular Properties

Compound Name3-[[4-(2-methyl-3-phenylprop-2-enyl)piperazin-1-yl]methyl]-7-(nitrosomethyl)-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazole
PubChem CID91396035
Molecular FormulaC26H30N4O3
Molecular Weight446.55 g/mol
Exact Mass446.23
IUPAC Name3-[[4-(2-methyl-3-phenylprop-2-enyl)piperazin-1-yl]methyl]-7-(nitrosomethyl)-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazole
SMILESCC(=Cc1ccccc1)CN1CCN(CC2ON=C3c4ccc(CN=O)cc4OCC32)CC1
InChIInChI=1S/C26H30N4O3/c1-19(13-20-5-3-2-4-6-20)16-29-9-11-30(12-10-29)17-25-23-18-32-24-14-21(15-27-31)7-8-22(24)26(23)28-33-25/h2-8,13-14,23,25H,9-12,15-18H2,1H3
InChIKeyPYSYUZJYAXTSPX-UHFFFAOYSA-N
XLogP3.79
TPSA66.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N,N,N'-trimethyl-N'-[3-[[4-(2-methyl-3-phenylprop-2-enyl)piperazin-1-yl]methyl]-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazol-7-yl]ethane-1,2-diamine
CID 73087193
5-[[4-(2-methyl-3-phenylprop-2-enyl)piperazin-1-yl]methyl]-4,8-dioxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2,10,12-tetraene;oxalic acid
CID 68636332
[(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] cyclopropanecarboxylate
CID 11785068
(3R,3aS)-7-cyclopentyloxy-3-[[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazole
CID 11190988
[(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] 2-methoxyacetate
CID 11214030
[(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
2-[5-[[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-4,8-dioxa-3,12-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,10,13,15-pentaen-12-yl]ethanol
CID 10458128
N-[8-ethyl-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]-N',N'-dimethylethane-1,2-diamine
CID 89334455
1-[14-[[4-[(E)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-13,17-dioxa-4,12-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11-tetraen-4-yl]butan-1-one
CID 142811221
14-[[4-[(E)-3-(3-fluorophenyl)-2-methylprop-2-enyl]piperazin-1-yl]methyl]-7,13,17-trioxa-4,12-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11-tetraene
CID 135890987
3-[[4-(naphthalen-2-ylmethyl)piperazin-1-yl]methyl]-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazol-7-ol
CID 135890980
8-methoxy-7-methyl-3-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazole
CID 142163058

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-methyl-3-phenylprop-2-enyl)piperazin-1-yl]methyl]-7-(nitrosomethyl)-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazole?
The IUPAC name of 3-[[4-(2-methyl-3-phenylprop-2-enyl)piperazin-1-yl]methyl]-7-(nitrosomethyl)-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazole (CID 91396035) is 3-[[4-(2-methyl-3-phenylprop-2-enyl)piperazin-1-yl]methyl]-7-(nitrosomethyl)-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazole.
What is the SMILES notation for 3-[[4-(2-methyl-3-phenylprop-2-enyl)piperazin-1-yl]methyl]-7-(nitrosomethyl)-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazole?
The canonical SMILES for 3-[[4-(2-methyl-3-phenylprop-2-enyl)piperazin-1-yl]methyl]-7-(nitrosomethyl)-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazole is CC(=Cc1ccccc1)CN1CCN(CC2ON=C3c4ccc(CN=O)cc4OCC32)CC1.
What is the InChIKey of 3-[[4-(2-methyl-3-phenylprop-2-enyl)piperazin-1-yl]methyl]-7-(nitrosomethyl)-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazole?
The InChIKey is PYSYUZJYAXTSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3/c1-19(13-20-5-3-2-4-6-20)16-29-9-11-30(12-10-29)17-25-23-18-32-24-14-21(15-27-31)7-8-22(24)26(23)28-33-25/h2-8,13-14,23,25H,9-12,15-18H2,1H3.
What are the key properties of 3-[[4-(2-methyl-3-phenylprop-2-enyl)piperazin-1-yl]methyl]-7-(nitrosomethyl)-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazole?
3-[[4-(2-methyl-3-phenylprop-2-enyl)piperazin-1-yl]methyl]-7-(nitrosomethyl)-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazole has a molecular weight of 446.55 g/mol, XLogP of 3.79, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-methyl-3-phenylprop-2-enyl)piperazin-1-yl]methyl]-7-(nitrosomethyl)-3a,4-dihydro-3H-chromeno[4,3-c][1,2]oxazole is sourced from PubChem (CID 91396035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).