1-O-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl] 4-O-tert-butyl piperazine-1,4-dicarboxylate

C30H36F3N3O5 — CID 58956624

IUPAC1-O-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl] 4-O-tert-butyl piperazine-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)OC[C@H]2CC[C@@H]3[C@H](O2)c2cc(C(F)(F)F)ccc2N[C@H]3c2ccccc2)CC1
InChIInChI=1S/C30H36F3N3O5/c1-29(2,3)41-28(38)36-15-13-35(14-16-36)27(37)39-18-21-10-11-22-25(19-7-5-4-6-8-19)34-24-12-9-20(30(31,32)33)17-23(24)26(22)40-21/h4-9,12,17,21-22,25-26,34H,10-11,13-16,18H2,1-3H3/t21-,22+,25+,26+/m1/s1
InChIKeyLWSVJAWTKPPKGC-HRHCJDDBSA-N
MW575.63 g/mol
LogP6.40
Rot. Bonds3

About 1-O-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl] 4-O-tert-butyl piperazine-1,4-dicarboxylate

1-O-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl] 4-O-tert-butyl piperazine-1,4-dicarboxylate (PubChem CID 58956624) has the molecular formula C30H36F3N3O5 and a molecular weight of 575.63 g/mol. Its IUPAC name is 1-O-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl] 4-O-tert-butyl piperazine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl] 4-O-tert-butyl piperazine-1,4-dicarboxylate
PubChem CID58956624
Molecular FormulaC30H36F3N3O5
Molecular Weight575.63 g/mol
Exact Mass575.26
IUPAC Name1-O-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl] 4-O-tert-butyl piperazine-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)OC[C@H]2CC[C@@H]3[C@H](O2)c2cc(C(F)(F)F)ccc2N[C@H]3c2ccccc2)CC1
InChIInChI=1S/C30H36F3N3O5/c1-29(2,3)41-28(38)36-15-13-35(14-16-36)27(37)39-18-21-10-11-22-25(19-7-5-4-6-8-19)34-24-12-9-20(30(31,32)33)17-23(24)26(22)40-21/h4-9,12,17,21-22,25-26,34H,10-11,13-16,18H2,1-3H3/t21-,22+,25+,26+/m1/s1
InChIKeyLWSVJAWTKPPKGC-HRHCJDDBSA-N
XLogP6.40
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.63
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-O-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl] 4-O-tert-butyl piperazine-1,4-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl] 4-O-tert-butyl piperazine-1,4-dicarboxylate?
The IUPAC name of 1-O-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl] 4-O-tert-butyl piperazine-1,4-dicarboxylate (CID 58956624) is 1-O-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl] 4-O-tert-butyl piperazine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl] 4-O-tert-butyl piperazine-1,4-dicarboxylate?
The canonical SMILES for 1-O-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl] 4-O-tert-butyl piperazine-1,4-dicarboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)OC[C@H]2CC[C@@H]3[C@H](O2)c2cc(C(F)(F)F)ccc2N[C@H]3c2ccccc2)CC1.
What is the InChIKey of 1-O-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl] 4-O-tert-butyl piperazine-1,4-dicarboxylate?
The InChIKey is LWSVJAWTKPPKGC-HRHCJDDBSA-N. The full InChI is InChI=1S/C30H36F3N3O5/c1-29(2,3)41-28(38)36-15-13-35(14-16-36)27(37)39-18-21-10-11-22-25(19-7-5-4-6-8-19)34-24-12-9-20(30(31,32)33)17-23(24)26(22)40-21/h4-9,12,17,21-22,25-26,34H,10-11,13-16,18H2,1-3H3/t21-,22+,25+,26+/m1/s1.
What are the key properties of 1-O-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl] 4-O-tert-butyl piperazine-1,4-dicarboxylate?
1-O-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl] 4-O-tert-butyl piperazine-1,4-dicarboxylate has a molecular weight of 575.63 g/mol, XLogP of 6.40, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl] 4-O-tert-butyl piperazine-1,4-dicarboxylate is sourced from PubChem (CID 58956624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).