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

C31H37F3N4O3 — CID 142450399

IUPAC[2-[[4-(aminomethyl)-2-(trifluoromethyl)phenyl]methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-cyclobutylmethanone
SMILESCOc1ccc2c3c([nH]c2c1)C(CO)N(Cc1ccc(CN)cc1C(F)(F)F)CC31CCN(C(=O)C2CCC2)CC1
InChIInChI=1S/C31H37F3N4O3/c1-41-22-7-8-23-25(14-22)36-28-26(17-39)38(16-21-6-5-19(15-35)13-24(21)31(32,33)34)18-30(27(23)28)9-11-37(12-10-30)29(40)20-3-2-4-20/h5-8,13-14,20,26,36,39H,2-4,9-12,15-18,35H2,1H3
InChIKeyBXHWATTXHRCDSU-UHFFFAOYSA-N
MW570.66 g/mol
LogP4.86
Rot. Bonds6

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

[2-[[4-(aminomethyl)-2-(trifluoromethyl)phenyl]methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-cyclobutylmethanone (PubChem CID 142450399) has the molecular formula C31H37F3N4O3 and a molecular weight of 570.66 g/mol. Its IUPAC name is [2-[[4-(aminomethyl)-2-(trifluoromethyl)phenyl]methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-cyclobutylmethanone.

Molecular Properties

Compound Name[2-[[4-(aminomethyl)-2-(trifluoromethyl)phenyl]methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-cyclobutylmethanone
PubChem CID142450399
Molecular FormulaC31H37F3N4O3
Molecular Weight570.66 g/mol
Exact Mass570.28
IUPAC Name[2-[[4-(aminomethyl)-2-(trifluoromethyl)phenyl]methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-cyclobutylmethanone
SMILESCOc1ccc2c3c([nH]c2c1)C(CO)N(Cc1ccc(CN)cc1C(F)(F)F)CC31CCN(C(=O)C2CCC2)CC1
InChIInChI=1S/C31H37F3N4O3/c1-41-22-7-8-23-25(14-22)36-28-26(17-39)38(16-21-6-5-19(15-35)13-24(21)31(32,33)34)18-30(27(23)28)9-11-37(12-10-30)29(40)20-3-2-4-20/h5-8,13-14,20,26,36,39H,2-4,9-12,15-18,35H2,1H3
InChIKeyBXHWATTXHRCDSU-UHFFFAOYSA-N
XLogP4.86
TPSA94.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.66
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

US20250114338, Example 103
CID 121410729
US20250114338, Example 138
CID 121410959
(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
US20250114338, Example 157
CID 121410775
US20250114338, Example 181
CID 121410797
US10149839, Example 59
CID 134199667
(2S,3R,12bS)-3-((S)-1-hydroxyethyl)-9-(4-methoxyphenyl)-2-(methylamino)-1,2,3,6,7,12b-hexahydroindolo[2,3-a]quinolizin-4(12H)-one
CID 46902335
1-[7-Methoxy-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one
CID 11597029
(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
1-[(1R)-1-(hydroxymethyl)-7-methoxy-2-(4-methylphenyl)sulfonylspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]butan-1-one
CID 60184119
[(1R)-1'-[(3-fluorophenyl)methyl]-7-methoxy-2-(pyridin-2-ylmethyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1-yl]methanol
CID 60184271

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(aminomethyl)-2-(trifluoromethyl)phenyl]methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-cyclobutylmethanone?
The IUPAC name of [2-[[4-(aminomethyl)-2-(trifluoromethyl)phenyl]methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-cyclobutylmethanone (CID 142450399) is [2-[[4-(aminomethyl)-2-(trifluoromethyl)phenyl]methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-cyclobutylmethanone.
What is the SMILES notation for [2-[[4-(aminomethyl)-2-(trifluoromethyl)phenyl]methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-cyclobutylmethanone?
The canonical SMILES for [2-[[4-(aminomethyl)-2-(trifluoromethyl)phenyl]methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-cyclobutylmethanone is COc1ccc2c3c([nH]c2c1)C(CO)N(Cc1ccc(CN)cc1C(F)(F)F)CC31CCN(C(=O)C2CCC2)CC1.
What is the InChIKey of [2-[[4-(aminomethyl)-2-(trifluoromethyl)phenyl]methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-cyclobutylmethanone?
The InChIKey is BXHWATTXHRCDSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F3N4O3/c1-41-22-7-8-23-25(14-22)36-28-26(17-39)38(16-21-6-5-19(15-35)13-24(21)31(32,33)34)18-30(27(23)28)9-11-37(12-10-30)29(40)20-3-2-4-20/h5-8,13-14,20,26,36,39H,2-4,9-12,15-18,35H2,1H3.
What are the key properties of [2-[[4-(aminomethyl)-2-(trifluoromethyl)phenyl]methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-cyclobutylmethanone?
[2-[[4-(aminomethyl)-2-(trifluoromethyl)phenyl]methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-cyclobutylmethanone has a molecular weight of 570.66 g/mol, XLogP of 4.86, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(aminomethyl)-2-(trifluoromethyl)phenyl]methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-cyclobutylmethanone is sourced from PubChem (CID 142450399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).