cyclobutyl-[1-(hydroxymethyl)-7-methoxy-2-[[4-(methylaminomethyl)-2-(trifluoromethyl)phenyl]methyl]spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone

C32H39F3N4O3 — CID 142450353

IUPACcyclobutyl-[1-(hydroxymethyl)-7-methoxy-2-[[4-(methylaminomethyl)-2-(trifluoromethyl)phenyl]methyl]spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone
SMILESCNCc1ccc(CN2CC3(CCN(C(=O)C4CCC4)CC3)c3c([nH]c4cc(OC)ccc34)C2CO)c(C(F)(F)F)c1
InChIInChI=1S/C32H39F3N4O3/c1-36-16-20-6-7-22(25(14-20)32(33,34)35)17-39-19-31(10-12-38(13-11-31)30(41)21-4-3-5-21)28-24-9-8-23(42-2)15-26(24)37-29(28)27(39)18-40/h6-9,14-15,21,27,36-37,40H,3-5,10-13,16-19H2,1-2H3
InChIKeyBGTUZWRZNOEEOZ-UHFFFAOYSA-N
MW584.68 g/mol
LogP5.12
Rot. Bonds7

About cyclobutyl-[1-(hydroxymethyl)-7-methoxy-2-[[4-(methylaminomethyl)-2-(trifluoromethyl)phenyl]methyl]spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone

cyclobutyl-[1-(hydroxymethyl)-7-methoxy-2-[[4-(methylaminomethyl)-2-(trifluoromethyl)phenyl]methyl]spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone (PubChem CID 142450353) has the molecular formula C32H39F3N4O3 and a molecular weight of 584.68 g/mol. Its IUPAC name is cyclobutyl-[1-(hydroxymethyl)-7-methoxy-2-[[4-(methylaminomethyl)-2-(trifluoromethyl)phenyl]methyl]spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone.

Molecular Properties

Compound Namecyclobutyl-[1-(hydroxymethyl)-7-methoxy-2-[[4-(methylaminomethyl)-2-(trifluoromethyl)phenyl]methyl]spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone
PubChem CID142450353
Molecular FormulaC32H39F3N4O3
Molecular Weight584.68 g/mol
Exact Mass584.30
IUPAC Namecyclobutyl-[1-(hydroxymethyl)-7-methoxy-2-[[4-(methylaminomethyl)-2-(trifluoromethyl)phenyl]methyl]spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone
SMILESCNCc1ccc(CN2CC3(CCN(C(=O)C4CCC4)CC3)c3c([nH]c4cc(OC)ccc34)C2CO)c(C(F)(F)F)c1
InChIInChI=1S/C32H39F3N4O3/c1-36-16-20-6-7-22(25(14-20)32(33,34)35)17-39-19-31(10-12-38(13-11-31)30(41)21-4-3-5-21)28-24-9-8-23(42-2)15-26(24)37-29(28)27(39)18-40/h6-9,14-15,21,27,36-37,40H,3-5,10-13,16-19H2,1-2H3
InChIKeyBGTUZWRZNOEEOZ-UHFFFAOYSA-N
XLogP5.12
TPSA80.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.68
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

US20250114338, Example 138
CID 121410959
N-[(1r)-3-(4-Hydroxyphenyl)-1-Methylpropyl]-2-[2-Phenyl-6-(2-Piperidin-1-Ylethoxy)-1h-Indol-3-Yl]acetamide
CID 16750039
(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 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
(1S)-2-(cyclobutanecarbonyl)-1-(hydroxymethyl)-7-methoxy-N-(4-methoxyphenyl)-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-1'-carboxamide
CID 60184280

Frequently Asked Questions

What is the IUPAC name of cyclobutyl-[1-(hydroxymethyl)-7-methoxy-2-[[4-(methylaminomethyl)-2-(trifluoromethyl)phenyl]methyl]spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone?
The IUPAC name of cyclobutyl-[1-(hydroxymethyl)-7-methoxy-2-[[4-(methylaminomethyl)-2-(trifluoromethyl)phenyl]methyl]spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone (CID 142450353) is cyclobutyl-[1-(hydroxymethyl)-7-methoxy-2-[[4-(methylaminomethyl)-2-(trifluoromethyl)phenyl]methyl]spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone.
What is the SMILES notation for cyclobutyl-[1-(hydroxymethyl)-7-methoxy-2-[[4-(methylaminomethyl)-2-(trifluoromethyl)phenyl]methyl]spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone?
The canonical SMILES for cyclobutyl-[1-(hydroxymethyl)-7-methoxy-2-[[4-(methylaminomethyl)-2-(trifluoromethyl)phenyl]methyl]spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone is CNCc1ccc(CN2CC3(CCN(C(=O)C4CCC4)CC3)c3c([nH]c4cc(OC)ccc34)C2CO)c(C(F)(F)F)c1.
What is the InChIKey of cyclobutyl-[1-(hydroxymethyl)-7-methoxy-2-[[4-(methylaminomethyl)-2-(trifluoromethyl)phenyl]methyl]spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone?
The InChIKey is BGTUZWRZNOEEOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39F3N4O3/c1-36-16-20-6-7-22(25(14-20)32(33,34)35)17-39-19-31(10-12-38(13-11-31)30(41)21-4-3-5-21)28-24-9-8-23(42-2)15-26(24)37-29(28)27(39)18-40/h6-9,14-15,21,27,36-37,40H,3-5,10-13,16-19H2,1-2H3.
What are the key properties of cyclobutyl-[1-(hydroxymethyl)-7-methoxy-2-[[4-(methylaminomethyl)-2-(trifluoromethyl)phenyl]methyl]spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone?
cyclobutyl-[1-(hydroxymethyl)-7-methoxy-2-[[4-(methylaminomethyl)-2-(trifluoromethyl)phenyl]methyl]spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone has a molecular weight of 584.68 g/mol, XLogP of 5.12, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl-[1-(hydroxymethyl)-7-methoxy-2-[[4-(methylaminomethyl)-2-(trifluoromethyl)phenyl]methyl]spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone is sourced from PubChem (CID 142450353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).