[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl N-benzyl-N-[2-(dimethylamino)ethyl]carbamate

C32H36F3N3O3 — CID 59777763

IUPAC[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl N-benzyl-N-[2-(dimethylamino)ethyl]carbamate
SMILESCN(C)CCN(Cc1ccccc1)C(=O)OC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1
InChIInChI=1S/C32H36F3N3O3/c1-37(2)17-18-38(20-22-9-5-3-6-10-22)31(39)40-21-25-14-15-26-29(23-11-7-4-8-12-23)36-28-16-13-24(32(33,34)35)19-27(28)30(26)41-25/h3-13,16,19,25-26,29-30,36H,14-15,17-18,20-21H2,1-2H3/t25-,26+,29+,30+/m1/s1
InChIKeyUWIYLOQDIHJCPH-UUHGVMMKSA-N
MW567.65 g/mol
LogP6.91
Rot. Bonds8

About [(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl N-benzyl-N-[2-(dimethylamino)ethyl]carbamate

[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl N-benzyl-N-[2-(dimethylamino)ethyl]carbamate (PubChem CID 59777763) has the molecular formula C32H36F3N3O3 and a molecular weight of 567.65 g/mol. Its IUPAC name is [(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl N-benzyl-N-[2-(dimethylamino)ethyl]carbamate.

Molecular Properties

Compound Name[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl N-benzyl-N-[2-(dimethylamino)ethyl]carbamate
PubChem CID59777763
Molecular FormulaC32H36F3N3O3
Molecular Weight567.65 g/mol
Exact Mass567.27
IUPAC Name[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl N-benzyl-N-[2-(dimethylamino)ethyl]carbamate
SMILESCN(C)CCN(Cc1ccccc1)C(=O)OC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1
InChIInChI=1S/C32H36F3N3O3/c1-37(2)17-18-38(20-22-9-5-3-6-10-22)31(39)40-21-25-14-15-26-29(23-11-7-4-8-12-23)36-28-16-13-24(32(33,34)35)19-27(28)30(26)41-25/h3-13,16,19,25-26,29-30,36H,14-15,17-18,20-21H2,1-2H3/t25-,26+,29+,30+/m1/s1
InChIKeyUWIYLOQDIHJCPH-UUHGVMMKSA-N
XLogP6.91
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.65
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl N-benzyl-N-[2-(dimethylamino)ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl N-benzyl-N-[2-(dimethylamino)ethyl]carbamate?
The IUPAC name of [(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl N-benzyl-N-[2-(dimethylamino)ethyl]carbamate (CID 59777763) is [(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl N-benzyl-N-[2-(dimethylamino)ethyl]carbamate.
What is the SMILES notation for [(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl N-benzyl-N-[2-(dimethylamino)ethyl]carbamate?
The canonical SMILES for [(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl N-benzyl-N-[2-(dimethylamino)ethyl]carbamate is CN(C)CCN(Cc1ccccc1)C(=O)OC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1.
What is the InChIKey of [(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl N-benzyl-N-[2-(dimethylamino)ethyl]carbamate?
The InChIKey is UWIYLOQDIHJCPH-UUHGVMMKSA-N. The full InChI is InChI=1S/C32H36F3N3O3/c1-37(2)17-18-38(20-22-9-5-3-6-10-22)31(39)40-21-25-14-15-26-29(23-11-7-4-8-12-23)36-28-16-13-24(32(33,34)35)19-27(28)30(26)41-25/h3-13,16,19,25-26,29-30,36H,14-15,17-18,20-21H2,1-2H3/t25-,26+,29+,30+/m1/s1.
What are the key properties of [(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl N-benzyl-N-[2-(dimethylamino)ethyl]carbamate?
[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl N-benzyl-N-[2-(dimethylamino)ethyl]carbamate has a molecular weight of 567.65 g/mol, XLogP of 6.91, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl N-benzyl-N-[2-(dimethylamino)ethyl]carbamate is sourced from PubChem (CID 59777763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).