2-[4-[3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]propyl]piperazin-1-yl]ethanol

C29H39F3N4O2 — CID 58956798

IUPAC2-[4-[3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]propyl]piperazin-1-yl]ethanol
SMILESOCCN1CCN(CCCNC[C@H]2CC[C@@H]3[C@H](O2)c2cc(C(F)(F)F)ccc2N[C@H]3c2ccccc2)CC1
InChIInChI=1S/C29H39F3N4O2/c30-29(31,32)22-7-10-26-25(19-22)28-24(27(34-26)21-5-2-1-3-6-21)9-8-23(38-28)20-33-11-4-12-35-13-15-36(16-14-35)17-18-37/h1-3,5-7,10,19,23-24,27-28,33-34,37H,4,8-9,11-18,20H2/t23-,24+,27+,28+/m1/s1
InChIKeyDMRJSPFYFPMQEW-JGPKDBRGSA-N
MW532.65 g/mol
LogP4.30
Rot. Bonds9

About 2-[4-[3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]propyl]piperazin-1-yl]ethanol

2-[4-[3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]propyl]piperazin-1-yl]ethanol (PubChem CID 58956798) has the molecular formula C29H39F3N4O2 and a molecular weight of 532.65 g/mol. Its IUPAC name is 2-[4-[3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]propyl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]propyl]piperazin-1-yl]ethanol
PubChem CID58956798
Molecular FormulaC29H39F3N4O2
Molecular Weight532.65 g/mol
Exact Mass532.30
IUPAC Name2-[4-[3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]propyl]piperazin-1-yl]ethanol
SMILESOCCN1CCN(CCCNC[C@H]2CC[C@@H]3[C@H](O2)c2cc(C(F)(F)F)ccc2N[C@H]3c2ccccc2)CC1
InChIInChI=1S/C29H39F3N4O2/c30-29(31,32)22-7-10-26-25(19-22)28-24(27(34-26)21-5-2-1-3-6-21)9-8-23(38-28)20-33-11-4-12-35-13-15-36(16-14-35)17-18-37/h1-3,5-7,10,19,23-24,27-28,33-34,37H,4,8-9,11-18,20H2/t23-,24+,27+,28+/m1/s1
InChIKeyDMRJSPFYFPMQEW-JGPKDBRGSA-N
XLogP4.30
TPSA60.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.65
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4-[3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]propyl]piperazin-1-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]propyl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]propyl]piperazin-1-yl]ethanol (CID 58956798) is 2-[4-[3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]propyl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]propyl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]propyl]piperazin-1-yl]ethanol is OCCN1CCN(CCCNC[C@H]2CC[C@@H]3[C@H](O2)c2cc(C(F)(F)F)ccc2N[C@H]3c2ccccc2)CC1.
What is the InChIKey of 2-[4-[3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]propyl]piperazin-1-yl]ethanol?
The InChIKey is DMRJSPFYFPMQEW-JGPKDBRGSA-N. The full InChI is InChI=1S/C29H39F3N4O2/c30-29(31,32)22-7-10-26-25(19-22)28-24(27(34-26)21-5-2-1-3-6-21)9-8-23(38-28)20-33-11-4-12-35-13-15-36(16-14-35)17-18-37/h1-3,5-7,10,19,23-24,27-28,33-34,37H,4,8-9,11-18,20H2/t23-,24+,27+,28+/m1/s1.
What are the key properties of 2-[4-[3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]propyl]piperazin-1-yl]ethanol?
2-[4-[3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]propyl]piperazin-1-yl]ethanol has a molecular weight of 532.65 g/mol, XLogP of 4.30, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]propyl]piperazin-1-yl]ethanol is sourced from PubChem (CID 58956798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).