[(5R)-4'-[(2S,4R)-2-cyclohexyl-4-phenylpiperidine-1-carbonyl]-2-methoxyspiro[7,8-dihydro-6H-quinolin-1-ium-5,3'-pyrrolidin-1-ium]-8-yl]azanium;2,2,2-trifluoroacetate

C33H45F3N4O4+2 — CID 158024922

IUPAC[(5R)-4'-[(2S,4R)-2-cyclohexyl-4-phenylpiperidine-1-carbonyl]-2-methoxyspiro[7,8-dihydro-6H-quinolin-1-ium-5,3'-pyrrolidin-1-ium]-8-yl]azanium;2,2,2-trifluoroacetate
SMILESCOc1ccc2c([nH+]1)C([NH3+])CC[C@]21C[NH2+]CC1C(=O)N1CC[C@@H](c2ccccc2)C[C@H]1C1CCCCC1.O=C([O-])C(F)(F)F
InChIInChI=1S/C31H42N4O2.C2HF3O2/c1-37-28-13-12-24-29(34-28)26(32)14-16-31(24)20-33-19-25(31)30(36)35-17-15-23(21-8-4-2-5-9-21)18-27(35)22-10-6-3-7-11-22;3-2(4,5)1(6)7/h2,4-5,8-9,12-13,22-23,25-27,33H,3,6-7,10-11,14-20,32H2,1H3;(H,6,7)/p+2/t23-,25?,26?,27+,31+;/m1./s1
InChIKeyMJMJHVDQVPPWRU-UDHOOILUSA-P
MW618.74 g/mol
LogP1.67
Rot. Bonds4

About [(5R)-4'-[(2S,4R)-2-cyclohexyl-4-phenylpiperidine-1-carbonyl]-2-methoxyspiro[7,8-dihydro-6H-quinolin-1-ium-5,3'-pyrrolidin-1-ium]-8-yl]azanium;2,2,2-trifluoroacetate

[(5R)-4'-[(2S,4R)-2-cyclohexyl-4-phenylpiperidine-1-carbonyl]-2-methoxyspiro[7,8-dihydro-6H-quinolin-1-ium-5,3'-pyrrolidin-1-ium]-8-yl]azanium;2,2,2-trifluoroacetate (PubChem CID 158024922) has the molecular formula C33H45F3N4O4+2 and a molecular weight of 618.74 g/mol. Its IUPAC name is [(5R)-4'-[(2S,4R)-2-cyclohexyl-4-phenylpiperidine-1-carbonyl]-2-methoxyspiro[7,8-dihydro-6H-quinolin-1-ium-5,3'-pyrrolidin-1-ium]-8-yl]azanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(5R)-4'-[(2S,4R)-2-cyclohexyl-4-phenylpiperidine-1-carbonyl]-2-methoxyspiro[7,8-dihydro-6H-quinolin-1-ium-5,3'-pyrrolidin-1-ium]-8-yl]azanium;2,2,2-trifluoroacetate
PubChem CID158024922
Molecular FormulaC33H45F3N4O4+2
Molecular Weight618.74 g/mol
Exact Mass618.34
IUPAC Name[(5R)-4'-[(2S,4R)-2-cyclohexyl-4-phenylpiperidine-1-carbonyl]-2-methoxyspiro[7,8-dihydro-6H-quinolin-1-ium-5,3'-pyrrolidin-1-ium]-8-yl]azanium;2,2,2-trifluoroacetate
SMILESCOc1ccc2c([nH+]1)C([NH3+])CC[C@]21C[NH2+]CC1C(=O)N1CC[C@@H](c2ccccc2)C[C@H]1C1CCCCC1.O=C([O-])C(F)(F)F
InChIInChI=1S/C31H42N4O2.C2HF3O2/c1-37-28-13-12-24-29(34-28)26(32)14-16-31(24)20-33-19-25(31)30(36)35-17-15-23(21-8-4-2-5-9-21)18-27(35)22-10-6-3-7-11-22;3-2(4,5)1(6)7/h2,4-5,8-9,12-13,22-23,25-27,33H,3,6-7,10-11,14-20,32H2,1H3;(H,6,7)/p+2/t23-,25?,26?,27+,31+;/m1./s1
InChIKeyMJMJHVDQVPPWRU-UDHOOILUSA-P
XLogP1.67
TPSA128.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.74
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(5R)-4'-[(2S,4R)-2-cyclohexyl-4-phenylpiperidine-1-carbonyl]-2-methoxyspiro[7,8-dihydro-6H-quinolin-1-ium-5,3'-pyrrolidin-1-ium]-8-yl]azanium;2,2,2-trifluoroacetate with MolForge

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Related Compounds

[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,5R)-2-methoxyspiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidin-1-ium]-3'-yl]methanone
CID 58549218
[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,5R)-2-methylspiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidin-1-ium]-3'-yl]methanone
CID 58549623
[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(5R)-2,8-dimethoxyspiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidine]-3'-yl]methanone
CID 123823219
[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(5R)-9-methoxyspiro[3,4-dihydro-1H-2-benzoxepine-5,4'-pyrrolidin-1-ium]-3'-yl]methanone
CID 58549485
[(7S)-4'-[(2S,4R)-2-cyclohexyl-4-phenylpiperidine-1-carbonyl]-2-methylspiro[5,6-dihydro-4H-1,3-benzothiazole-7,3'-pyrrolidin-1-ium]-4-yl]azanium
CID 58549690
[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,4S)-8-methoxyspiro[2,3-dihydro-1H-isoquinolin-2-ium-4,4'-pyrrolidin-1-ium]-3'-yl]methanone
CID 58549394
[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(4S)-8-methoxyspiro[2,3-dihydro-1H-isoquinolin-2-ium-4,4'-pyrrolidin-1-ium]-3'-yl]methanone
CID 58549349
(4'S,5R)-2-chloro-4'-[(2S,4R)-2-cyclohexyl-4-phenylpiperidine-1-carbonyl]spiro[6,7-dihydroquinolin-1-ium-5,3'-pyrrolidin-1-ium]-8-one
CID 58549105
(2-cyclohexyl-4-phenylpiperidin-1-yl)-(8-methylspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl)methanone
CID 76819458
[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,5R)-2-methoxyspiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidine]-3'-yl]methanone
CID 123875864
[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,7S)-2-methylspiro[5,6-dihydro-4H-1,3-benzothiazol-3-ium-7,4'-pyrrolidin-1-ium]-3'-yl]methanone dichloride
CID 159999047
[(2S,4R)-2-(4,4-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,5R)-2-methylspiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidin-1-ium]-3'-yl]methanone dichloride
CID 160606080

Frequently Asked Questions

What is the IUPAC name of [(5R)-4'-[(2S,4R)-2-cyclohexyl-4-phenylpiperidine-1-carbonyl]-2-methoxyspiro[7,8-dihydro-6H-quinolin-1-ium-5,3'-pyrrolidin-1-ium]-8-yl]azanium;2,2,2-trifluoroacetate?
The IUPAC name of [(5R)-4'-[(2S,4R)-2-cyclohexyl-4-phenylpiperidine-1-carbonyl]-2-methoxyspiro[7,8-dihydro-6H-quinolin-1-ium-5,3'-pyrrolidin-1-ium]-8-yl]azanium;2,2,2-trifluoroacetate (CID 158024922) is [(5R)-4'-[(2S,4R)-2-cyclohexyl-4-phenylpiperidine-1-carbonyl]-2-methoxyspiro[7,8-dihydro-6H-quinolin-1-ium-5,3'-pyrrolidin-1-ium]-8-yl]azanium;2,2,2-trifluoroacetate.
What is the SMILES notation for [(5R)-4'-[(2S,4R)-2-cyclohexyl-4-phenylpiperidine-1-carbonyl]-2-methoxyspiro[7,8-dihydro-6H-quinolin-1-ium-5,3'-pyrrolidin-1-ium]-8-yl]azanium;2,2,2-trifluoroacetate?
The canonical SMILES for [(5R)-4'-[(2S,4R)-2-cyclohexyl-4-phenylpiperidine-1-carbonyl]-2-methoxyspiro[7,8-dihydro-6H-quinolin-1-ium-5,3'-pyrrolidin-1-ium]-8-yl]azanium;2,2,2-trifluoroacetate is COc1ccc2c([nH+]1)C([NH3+])CC[C@]21C[NH2+]CC1C(=O)N1CC[C@@H](c2ccccc2)C[C@H]1C1CCCCC1.O=C([O-])C(F)(F)F.
What is the InChIKey of [(5R)-4'-[(2S,4R)-2-cyclohexyl-4-phenylpiperidine-1-carbonyl]-2-methoxyspiro[7,8-dihydro-6H-quinolin-1-ium-5,3'-pyrrolidin-1-ium]-8-yl]azanium;2,2,2-trifluoroacetate?
The InChIKey is MJMJHVDQVPPWRU-UDHOOILUSA-P. The full InChI is InChI=1S/C31H42N4O2.C2HF3O2/c1-37-28-13-12-24-29(34-28)26(32)14-16-31(24)20-33-19-25(31)30(36)35-17-15-23(21-8-4-2-5-9-21)18-27(35)22-10-6-3-7-11-22;3-2(4,5)1(6)7/h2,4-5,8-9,12-13,22-23,25-27,33H,3,6-7,10-11,14-20,32H2,1H3;(H,6,7)/p+2/t23-,25?,26?,27+,31+;/m1./s1.
What are the key properties of [(5R)-4'-[(2S,4R)-2-cyclohexyl-4-phenylpiperidine-1-carbonyl]-2-methoxyspiro[7,8-dihydro-6H-quinolin-1-ium-5,3'-pyrrolidin-1-ium]-8-yl]azanium;2,2,2-trifluoroacetate?
[(5R)-4'-[(2S,4R)-2-cyclohexyl-4-phenylpiperidine-1-carbonyl]-2-methoxyspiro[7,8-dihydro-6H-quinolin-1-ium-5,3'-pyrrolidin-1-ium]-8-yl]azanium;2,2,2-trifluoroacetate has a molecular weight of 618.74 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-4'-[(2S,4R)-2-cyclohexyl-4-phenylpiperidine-1-carbonyl]-2-methoxyspiro[7,8-dihydro-6H-quinolin-1-ium-5,3'-pyrrolidin-1-ium]-8-yl]azanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 158024922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).