(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

C30H37N3O3 — CID 11190988

IUPAC(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
SMILESC/C(=C\c1ccccc1)CN1CCN(C[C@@H]2ON=C3c4ccc(OC5CCCC5)cc4OC[C@H]32)CC1
InChIInChI=1S/C30H37N3O3/c1-22(17-23-7-3-2-4-8-23)19-32-13-15-33(16-14-32)20-29-27-21-34-28-18-25(35-24-9-5-6-10-24)11-12-26(28)30(27)31-36-29/h2-4,7-8,11-12,17-18,24,27,29H,5-6,9-10,13-16,19-21H2,1H3/b22-17+/t27-,29-/m0/s1
InChIKeyRJLMZCSOGDTDNJ-HXSUMWGRSA-N
MW487.64 g/mol
LogP4.84
Rot. Bonds7

About (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

(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 (PubChem CID 11190988) has the molecular formula C30H37N3O3 and a molecular weight of 487.64 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11190988
Molecular FormulaC30H37N3O3
Molecular Weight487.64 g/mol
Exact Mass487.28
IUPAC Name(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
SMILESC/C(=C\c1ccccc1)CN1CCN(C[C@@H]2ON=C3c4ccc(OC5CCCC5)cc4OC[C@H]32)CC1
InChIInChI=1S/C30H37N3O3/c1-22(17-23-7-3-2-4-8-23)19-32-13-15-33(16-14-32)20-29-27-21-34-28-18-25(35-24-9-5-6-10-24)11-12-26(28)30(27)31-36-29/h2-4,7-8,11-12,17-18,24,27,29H,5-6,9-10,13-16,19-21H2,1H3/b22-17+/t27-,29-/m0/s1
InChIKeyRJLMZCSOGDTDNJ-HXSUMWGRSA-N
XLogP4.84
TPSA46.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.64
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C(=C\c1ccccc1)CN1CCN(C[C@@H]2ON=C3c4ccc(OC5CCCC5)cc4OC[C@H]32)CC1.
What is the InChIKey of (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?
The InChIKey is RJLMZCSOGDTDNJ-HXSUMWGRSA-N. The full InChI is InChI=1S/C30H37N3O3/c1-22(17-23-7-3-2-4-8-23)19-32-13-15-33(16-14-32)20-29-27-21-34-28-18-25(35-24-9-5-6-10-24)11-12-26(28)30(27)31-36-29/h2-4,7-8,11-12,17-18,24,27,29H,5-6,9-10,13-16,19-21H2,1H3/b22-17+/t27-,29-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 487.64 g/mol, XLogP of 4.84, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11190988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).