[(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-[3-[2-(dimethylamino)ethylamino]propyl]carbamate

C28H37F3N4O3 — CID 59777715

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-[3-[2-(dimethylamino)ethylamino]propyl]carbamate
SMILESCN(C)CCNCCCNC(=O)OC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1
InChIInChI=1S/C28H37F3N4O3/c1-35(2)16-15-32-13-6-14-33-27(36)37-18-21-10-11-22-25(19-7-4-3-5-8-19)34-24-12-9-20(28(29,30)31)17-23(24)26(22)38-21/h3-5,7-9,12,17,21-22,25-26,32,34H,6,10-11,13-16,18H2,1-2H3,(H,33,36)/t21-,22+,25+,26+/m1/s1
InChIKeyNXAOLZPAKADHGX-HRHCJDDBSA-N
MW534.62 g/mol
LogP4.98
Rot. Bonds10

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-[3-[2-(dimethylamino)ethylamino]propyl]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-[3-[2-(dimethylamino)ethylamino]propyl]carbamate (PubChem CID 59777715) has the molecular formula C28H37F3N4O3 and a molecular weight of 534.62 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-[3-[2-(dimethylamino)ethylamino]propyl]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-[3-[2-(dimethylamino)ethylamino]propyl]carbamate
PubChem CID59777715
Molecular FormulaC28H37F3N4O3
Molecular Weight534.62 g/mol
Exact Mass534.28
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-[3-[2-(dimethylamino)ethylamino]propyl]carbamate
SMILESCN(C)CCNCCCNC(=O)OC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1
InChIInChI=1S/C28H37F3N4O3/c1-35(2)16-15-32-13-6-14-33-27(36)37-18-21-10-11-22-25(19-7-4-3-5-8-19)34-24-12-9-20(28(29,30)31)17-23(24)26(22)38-21/h3-5,7-9,12,17,21-22,25-26,32,34H,6,10-11,13-16,18H2,1-2H3,(H,33,36)/t21-,22+,25+,26+/m1/s1
InChIKeyNXAOLZPAKADHGX-HRHCJDDBSA-N
XLogP4.98
TPSA74.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.62
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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-[3-[2-(dimethylamino)ethylamino]propyl]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-[3-[2-(dimethylamino)ethylamino]propyl]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-[3-[2-(dimethylamino)ethylamino]propyl]carbamate (CID 59777715) 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-[3-[2-(dimethylamino)ethylamino]propyl]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-[3-[2-(dimethylamino)ethylamino]propyl]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-[3-[2-(dimethylamino)ethylamino]propyl]carbamate is CN(C)CCNCCCNC(=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-[3-[2-(dimethylamino)ethylamino]propyl]carbamate?
The InChIKey is NXAOLZPAKADHGX-HRHCJDDBSA-N. The full InChI is InChI=1S/C28H37F3N4O3/c1-35(2)16-15-32-13-6-14-33-27(36)37-18-21-10-11-22-25(19-7-4-3-5-8-19)34-24-12-9-20(28(29,30)31)17-23(24)26(22)38-21/h3-5,7-9,12,17,21-22,25-26,32,34H,6,10-11,13-16,18H2,1-2H3,(H,33,36)/t21-,22+,25+,26+/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-[3-[2-(dimethylamino)ethylamino]propyl]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-[3-[2-(dimethylamino)ethylamino]propyl]carbamate has a molecular weight of 534.62 g/mol, XLogP of 4.98, 10 rotatable bonds, 3 hydrogen bond donors, and 6 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-[3-[2-(dimethylamino)ethylamino]propyl]carbamate is sourced from PubChem (CID 59777715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).