1-methyl-5-(4-methylpiperazine-1-carbonyl)-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-2-one;1-methyl-2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-5-carboxylic acid;1-methylpiperazine

C58H64F6N8O7 — CID 160933927

IUPAC1-methyl-5-(4-methylpiperazine-1-carbonyl)-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-2-one;1-methyl-2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-5-carboxylic acid;1-methylpiperazine
SMILESCN1C(=O)C2(CCN(C(=O)/C=C/c3ccccc3C(F)(F)F)CC2)c2cc(C(=O)O)ccc21.CN1CCN(C(=O)c2ccc3c(c2)C2(CCN(C(=O)/C=C/c4ccccc4C(F)(F)F)CC2)C(=O)N3C)CC1.CN1CCNCC1
InChIInChI=1S/C29H31F3N4O3.C24H21F3N2O4.C5H12N2/c1-33-15-17-36(18-16-33)26(38)21-7-9-24-23(19-21)28(27(39)34(24)2)11-13-35(14-12-28)25(37)10-8-20-5-3-4-6-22(20)29(30,31)32;1-28-19-8-6-16(21(31)32)14-18(19)23(22(28)33)10-12-29(13-11-23)20(30)9-7-15-4-2-3-5-17(15)24(25,26)27;1-7-4-2-6-3-5-7/h3-10,19H,11-18H2,1-2H3;2-9,14H,10-13H2,1H3,(H,31,32);6H,2-5H2,1H3/b10-8+;9-7+;
InChIKeySTPYJUIABZHJED-VYXOIITMSA-N
MW1099.19 g/mol
LogP7.12
Rot. Bonds6

About 1-methyl-5-(4-methylpiperazine-1-carbonyl)-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-2-one;1-methyl-2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-5-carboxylic acid;1-methylpiperazine

1-methyl-5-(4-methylpiperazine-1-carbonyl)-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-2-one;1-methyl-2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-5-carboxylic acid;1-methylpiperazine (PubChem CID 160933927) has the molecular formula C58H64F6N8O7 and a molecular weight of 1099.19 g/mol. Its IUPAC name is 1-methyl-5-(4-methylpiperazine-1-carbonyl)-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-2-one;1-methyl-2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-5-carboxylic acid;1-methylpiperazine.

Molecular Properties

Compound Name1-methyl-5-(4-methylpiperazine-1-carbonyl)-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-2-one;1-methyl-2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-5-carboxylic acid;1-methylpiperazine
PubChem CID160933927
Molecular FormulaC58H64F6N8O7
Molecular Weight1099.19 g/mol
Exact Mass1098.48
IUPAC Name1-methyl-5-(4-methylpiperazine-1-carbonyl)-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-2-one;1-methyl-2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-5-carboxylic acid;1-methylpiperazine
SMILESCN1C(=O)C2(CCN(C(=O)/C=C/c3ccccc3C(F)(F)F)CC2)c2cc(C(=O)O)ccc21.CN1CCN(C(=O)c2ccc3c(c2)C2(CCN(C(=O)/C=C/c4ccccc4C(F)(F)F)CC2)C(=O)N3C)CC1.CN1CCNCC1
InChIInChI=1S/C29H31F3N4O3.C24H21F3N2O4.C5H12N2/c1-33-15-17-36(18-16-33)26(38)21-7-9-24-23(19-21)28(27(39)34(24)2)11-13-35(14-12-28)25(37)10-8-20-5-3-4-6-22(20)29(30,31)32;1-28-19-8-6-16(21(31)32)14-18(19)23(22(28)33)10-12-29(13-11-23)20(30)9-7-15-4-2-3-5-17(15)24(25,26)27;1-7-4-2-6-3-5-7/h3-10,19H,11-18H2,1-2H3;2-9,14H,10-13H2,1H3,(H,31,32);6H,2-5H2,1H3/b10-8+;9-7+;
InChIKeySTPYJUIABZHJED-VYXOIITMSA-N
XLogP7.12
TPSA157.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001099.19
LogP ≤ 57.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-methyl-5-(4-methylpiperazine-1-carbonyl)-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-2-one;1-methyl-2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-5-carboxylic acid;1-methylpiperazine with MolForge

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Related Compounds

1-(2-((1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)imino)-2-hydroxyethyl)-2-oxo-3,3-diphenyl-2,3-dihydro-1H-indole-5-carboxylic acid
CID 3063353
(E)-1-methyl-2-oxo-1'-(3-(2-(trifluoromethyl)phenyl)acryloyl)spiro[indoline-3,4'-piperidine]-5-carboxylic acid
CID 58295682
1-Methyl-2-oxo-1'-[3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-5-carboxylic acid
CID 67224198
1-Methyl-2-oxo-1'-[3-[2-(trifluoromethyl)phenyl]propanoyl]spiro[indole-3,4'-piperidine]-5-carboxylic acid
CID 67224285
1'-[2-Oxo-3-[2-(trifluoromethyl)phenyl]hexanoyl]spiro[1,2-dihydroindole-3,4'-piperidine]-5-carboxylic acid
CID 68789994
1-Methyl-2-oxo-1-[3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indol-1-ium-3,4'-piperidine]-5-carboxylic acid
CID 68791944
2-[2-[4-[(R)-amino-(4-aminophenyl)methyl]-5-oxo-3-[3-(trifluoromethyl)anilino]-2H-pyrrol-1-yl]ethyl]-2-[3-[4-[(R)-amino-(4-aminophenyl)methyl]-5-oxo-3-[3-(trifluoromethyl)anilino]-2H-pyrrol-1-yl]propyl]-1,3-dihydroisoindol-2-ium-5-carboxylic acid
CID 88242261
1'-[3-[2-(Trifluoromethyl)phenyl]prop-2-enoyl]spiro[1,2-dihydroindole-3,4'-piperidine]-5-carboxylic acid
CID 90804965
3-[[9-[3-(3,3-Difluoro-2-oxoindol-1-yl)propyl]-4-methyl-1-oxo-5-phenyl-2,9-diazaspiro[5.5]undecan-2-yl]methyl]benzoic acid
CID 123879073
sodium;hydride;iodomethane;methanol;methyl 1-methyl-2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-5-carboxylate;methyl 2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylate;methyl 2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[1H-indole-3,4'-piperidine]-5-carboxylate;1'-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxospiro[1H-indole-3,4'-piperidine]-5-carboxylic acid;thionyl dichloride;(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 158398393
1-[(4-tert-butylphenyl)methyl]-3,4-dihydro-2H-quinoline-6-carboxamide;1-[(4-cyclopentylphenyl)methyl]-3,4-dihydro-2H-quinoline-6-carboxamide;1-[[4-(5-methylidenepyrrolidin-2-yl)phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxamide;N-methyl-1-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxamide;1-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxamide
CID 158438906
3-[[(1R,2R)-2'-oxo-2-[2-(trifluoromethyl)phenyl]spiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid;3-[[(1S,2S)-2'-oxo-2-[2-(trifluoromethyl)phenyl]spiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid
CID 158475717

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-(4-methylpiperazine-1-carbonyl)-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-2-one;1-methyl-2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-5-carboxylic acid;1-methylpiperazine?
The IUPAC name of 1-methyl-5-(4-methylpiperazine-1-carbonyl)-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-2-one;1-methyl-2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-5-carboxylic acid;1-methylpiperazine (CID 160933927) is 1-methyl-5-(4-methylpiperazine-1-carbonyl)-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-2-one;1-methyl-2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-5-carboxylic acid;1-methylpiperazine.
What is the SMILES notation for 1-methyl-5-(4-methylpiperazine-1-carbonyl)-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-2-one;1-methyl-2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-5-carboxylic acid;1-methylpiperazine?
The canonical SMILES for 1-methyl-5-(4-methylpiperazine-1-carbonyl)-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-2-one;1-methyl-2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-5-carboxylic acid;1-methylpiperazine is CN1C(=O)C2(CCN(C(=O)/C=C/c3ccccc3C(F)(F)F)CC2)c2cc(C(=O)O)ccc21.CN1CCN(C(=O)c2ccc3c(c2)C2(CCN(C(=O)/C=C/c4ccccc4C(F)(F)F)CC2)C(=O)N3C)CC1.CN1CCNCC1.
What is the InChIKey of 1-methyl-5-(4-methylpiperazine-1-carbonyl)-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-2-one;1-methyl-2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-5-carboxylic acid;1-methylpiperazine?
The InChIKey is STPYJUIABZHJED-VYXOIITMSA-N. The full InChI is InChI=1S/C29H31F3N4O3.C24H21F3N2O4.C5H12N2/c1-33-15-17-36(18-16-33)26(38)21-7-9-24-23(19-21)28(27(39)34(24)2)11-13-35(14-12-28)25(37)10-8-20-5-3-4-6-22(20)29(30,31)32;1-28-19-8-6-16(21(31)32)14-18(19)23(22(28)33)10-12-29(13-11-23)20(30)9-7-15-4-2-3-5-17(15)24(25,26)27;1-7-4-2-6-3-5-7/h3-10,19H,11-18H2,1-2H3;2-9,14H,10-13H2,1H3,(H,31,32);6H,2-5H2,1H3/b10-8+;9-7+;.
What are the key properties of 1-methyl-5-(4-methylpiperazine-1-carbonyl)-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-2-one;1-methyl-2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-5-carboxylic acid;1-methylpiperazine?
1-methyl-5-(4-methylpiperazine-1-carbonyl)-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-2-one;1-methyl-2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-5-carboxylic acid;1-methylpiperazine has a molecular weight of 1099.19 g/mol, XLogP of 7.12, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(4-methylpiperazine-1-carbonyl)-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-2-one;1-methyl-2-oxo-1'-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[indole-3,4'-piperidine]-5-carboxylic acid;1-methylpiperazine is sourced from PubChem (CID 160933927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).