methyl 4-[[1'-(cyclobutanecarbonyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-yl]methyl]-3-(trifluoromethyl)benzoate

C32H36F3N3O5 — CID 142450360

IUPACmethyl 4-[[1'-(cyclobutanecarbonyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-yl]methyl]-3-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(CN2CC3(CCN(C(=O)C4CCC4)CC3)c3c([nH]c4cc(OC)ccc34)C2CO)c(C(F)(F)F)c1
InChIInChI=1S/C32H36F3N3O5/c1-42-22-8-9-23-25(15-22)36-28-26(17-39)38(16-21-7-6-20(30(41)43-2)14-24(21)32(33,34)35)18-31(27(23)28)10-12-37(13-11-31)29(40)19-4-3-5-19/h6-9,14-15,19,26,36,39H,3-5,10-13,16-18H2,1-2H3
InChIKeyUJXYQLSMYROLLT-UHFFFAOYSA-N
MW599.65 g/mol
LogP5.19
Rot. Bonds6

About methyl 4-[[1'-(cyclobutanecarbonyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-yl]methyl]-3-(trifluoromethyl)benzoate

methyl 4-[[1'-(cyclobutanecarbonyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-yl]methyl]-3-(trifluoromethyl)benzoate (PubChem CID 142450360) has the molecular formula C32H36F3N3O5 and a molecular weight of 599.65 g/mol. Its IUPAC name is methyl 4-[[1'-(cyclobutanecarbonyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-yl]methyl]-3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-[[1'-(cyclobutanecarbonyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-yl]methyl]-3-(trifluoromethyl)benzoate
PubChem CID142450360
Molecular FormulaC32H36F3N3O5
Molecular Weight599.65 g/mol
Exact Mass599.26
IUPAC Namemethyl 4-[[1'-(cyclobutanecarbonyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-yl]methyl]-3-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(CN2CC3(CCN(C(=O)C4CCC4)CC3)c3c([nH]c4cc(OC)ccc34)C2CO)c(C(F)(F)F)c1
InChIInChI=1S/C32H36F3N3O5/c1-42-22-8-9-23-25(15-22)36-28-26(17-39)38(16-21-7-6-20(30(41)43-2)14-24(21)32(33,34)35)18-31(27(23)28)10-12-37(13-11-31)29(40)19-4-3-5-19/h6-9,14-15,19,26,36,39H,3-5,10-13,16-18H2,1-2H3
InChIKeyUJXYQLSMYROLLT-UHFFFAOYSA-N
XLogP5.19
TPSA95.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.65
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[1'-(cyclobutanecarbonyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-yl]methyl]-3-(trifluoromethyl)benzoate with MolForge

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Related Compounds

(E)-1-[4-[2-hydroxy-1-[4-(6-methoxy-1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one
CID 11526729
(1R)-2-acetyl-N-(2-fluorophenyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxamide
CID 60187039
N-[(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-6-methoxy-1H-indole-2-carboxamide
CID 24823112
(1S)-2-(4-fluorobenzoyl)-N-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxamide
CID 60184103
(1R)-2-acetyl-N-(2,4-difluorophenyl)-1-(hydroxymethyl)-7-methoxy-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]carboxamide
CID 60184995
(1R)-N-(2-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-2-propanoylspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxamide
CID 60187009
(1S)-N-(2-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-2-propanoylspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxamide
CID 60187637
(1R)-2-acetyl-N-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxamide
CID 60187748
(1R)-N-(2-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-2-(1-oxo-2-phenylethyl)-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]carboxamide
CID 60189869
(1S)-N-(4-fluorophenyl)-2-[(4-fluorophenyl)-oxomethyl]-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]carboxamide
CID 60190086
1-[(1R)-1'-(cyclohexylmethyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-yl]-2-(dimethylamino)ethanone
CID 60190454
1-[(1S)-1'-(cyclohexylmethyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-yl]-2-(dimethylamino)ethanone
CID 60190455

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1'-(cyclobutanecarbonyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-yl]methyl]-3-(trifluoromethyl)benzoate?
The IUPAC name of methyl 4-[[1'-(cyclobutanecarbonyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-yl]methyl]-3-(trifluoromethyl)benzoate (CID 142450360) is methyl 4-[[1'-(cyclobutanecarbonyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-yl]methyl]-3-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 4-[[1'-(cyclobutanecarbonyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-yl]methyl]-3-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 4-[[1'-(cyclobutanecarbonyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-yl]methyl]-3-(trifluoromethyl)benzoate is COC(=O)c1ccc(CN2CC3(CCN(C(=O)C4CCC4)CC3)c3c([nH]c4cc(OC)ccc34)C2CO)c(C(F)(F)F)c1.
What is the InChIKey of methyl 4-[[1'-(cyclobutanecarbonyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-yl]methyl]-3-(trifluoromethyl)benzoate?
The InChIKey is UJXYQLSMYROLLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F3N3O5/c1-42-22-8-9-23-25(15-22)36-28-26(17-39)38(16-21-7-6-20(30(41)43-2)14-24(21)32(33,34)35)18-31(27(23)28)10-12-37(13-11-31)29(40)19-4-3-5-19/h6-9,14-15,19,26,36,39H,3-5,10-13,16-18H2,1-2H3.
What are the key properties of methyl 4-[[1'-(cyclobutanecarbonyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-yl]methyl]-3-(trifluoromethyl)benzoate?
methyl 4-[[1'-(cyclobutanecarbonyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-yl]methyl]-3-(trifluoromethyl)benzoate has a molecular weight of 599.65 g/mol, XLogP of 5.19, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1'-(cyclobutanecarbonyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-yl]methyl]-3-(trifluoromethyl)benzoate is sourced from PubChem (CID 142450360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).