N-[[(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-(2-aminoethyl)-3-(dimethylamino)propane-1-sulfonamide

C27H37F3N4O3S — CID 11989338

IUPACN-[[(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-(2-aminoethyl)-3-(dimethylamino)propane-1-sulfonamide
SMILESCN(C)CCCS(=O)(=O)N(CCN)C[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1
InChIInChI=1S/C27H37F3N4O3S/c1-33(2)14-6-16-38(35,36)34(15-13-31)18-21-10-11-22-25(19-7-4-3-5-8-19)32-24-12-9-20(27(28,29)30)17-23(24)26(22)37-21/h3-5,7-9,12,17,21-22,25-26,32H,6,10-11,13-16,18,31H2,1-2H3/t21-,22+,25+,26+/m1/s1
InChIKeyGRLDKUPIKDYPGO-HRHCJDDBSA-N
MW554.68 g/mol
LogP4.25
Rot. Bonds10

About N-[[(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-(2-aminoethyl)-3-(dimethylamino)propane-1-sulfonamide

N-[[(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-(2-aminoethyl)-3-(dimethylamino)propane-1-sulfonamide (PubChem CID 11989338) has the molecular formula C27H37F3N4O3S and a molecular weight of 554.68 g/mol. Its IUPAC name is N-[[(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-(2-aminoethyl)-3-(dimethylamino)propane-1-sulfonamide.

Molecular Properties

Compound NameN-[[(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-(2-aminoethyl)-3-(dimethylamino)propane-1-sulfonamide
PubChem CID11989338
Molecular FormulaC27H37F3N4O3S
Molecular Weight554.68 g/mol
Exact Mass554.25
IUPAC NameN-[[(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-(2-aminoethyl)-3-(dimethylamino)propane-1-sulfonamide
SMILESCN(C)CCCS(=O)(=O)N(CCN)C[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1
InChIInChI=1S/C27H37F3N4O3S/c1-33(2)14-6-16-38(35,36)34(15-13-31)18-21-10-11-22-25(19-7-4-3-5-8-19)32-24-12-9-20(27(28,29)30)17-23(24)26(22)37-21/h3-5,7-9,12,17,21-22,25-26,32H,6,10-11,13-16,18,31H2,1-2H3/t21-,22+,25+,26+/m1/s1
InChIKeyGRLDKUPIKDYPGO-HRHCJDDBSA-N
XLogP4.25
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.68
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[[(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-(2-aminoethyl)-3-(dimethylamino)propane-1-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(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-(2-aminoethyl)-3-(dimethylamino)propane-1-sulfonamide?
The IUPAC name of N-[[(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-(2-aminoethyl)-3-(dimethylamino)propane-1-sulfonamide (CID 11989338) is N-[[(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-(2-aminoethyl)-3-(dimethylamino)propane-1-sulfonamide.
What is the SMILES notation for N-[[(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-(2-aminoethyl)-3-(dimethylamino)propane-1-sulfonamide?
The canonical SMILES for N-[[(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-(2-aminoethyl)-3-(dimethylamino)propane-1-sulfonamide is CN(C)CCCS(=O)(=O)N(CCN)C[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1.
What is the InChIKey of N-[[(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-(2-aminoethyl)-3-(dimethylamino)propane-1-sulfonamide?
The InChIKey is GRLDKUPIKDYPGO-HRHCJDDBSA-N. The full InChI is InChI=1S/C27H37F3N4O3S/c1-33(2)14-6-16-38(35,36)34(15-13-31)18-21-10-11-22-25(19-7-4-3-5-8-19)32-24-12-9-20(27(28,29)30)17-23(24)26(22)37-21/h3-5,7-9,12,17,21-22,25-26,32H,6,10-11,13-16,18,31H2,1-2H3/t21-,22+,25+,26+/m1/s1.
What are the key properties of N-[[(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-(2-aminoethyl)-3-(dimethylamino)propane-1-sulfonamide?
N-[[(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-(2-aminoethyl)-3-(dimethylamino)propane-1-sulfonamide has a molecular weight of 554.68 g/mol, XLogP of 4.25, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(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-(2-aminoethyl)-3-(dimethylamino)propane-1-sulfonamide is sourced from PubChem (CID 11989338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).