2-[(1R)-4-amino-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethyl-4-methylpiperazin-4-ium-1-yl)-3H-isoindol-1-one;2-[(1R)-4-(dibenzylamino)-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethyl-4-methylpiperazin-4-ium-1-yl)-3H-isoindol-1-one;methane;bis(2,2,2-trifluoroacetate)

C73H94F6N8O10 — CID 159760641

IUPAC2-[(1R)-4-amino-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethyl-4-methylpiperazin-4-ium-1-yl)-3H-isoindol-1-one;2-[(1R)-4-(dibenzylamino)-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethyl-4-methylpiperazin-4-ium-1-yl)-3H-isoindol-1-one;methane;bis(2,2,2-trifluoroacetate)
SMILESC.CC[N+]1(C)CCN(c2cccc3c2CN([C@H](CCCN(Cc2ccccc2)Cc2ccccc2)c2ccc(OC)c(OC)c2)C3=O)CC1.CC[N+]1(C)CCN(c2cccc3c2CN([C@H](CCCN)c2ccc(OC)c(OC)c2)C3=O)CC1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C41H51N4O3.C27H39N4O3.2C2HF3O2.CH4/c1-5-45(2)26-24-43(25-27-45)38-19-12-18-35-36(38)31-44(41(35)46)37(34-21-22-39(47-3)40(28-34)48-4)20-13-23-42(29-32-14-8-6-9-15-32)30-33-16-10-7-11-17-33;1-5-31(2)16-14-29(15-17-31)24-9-6-8-21-22(24)19-30(27(21)32)23(10-7-13-28)20-11-12-25(33-3)26(18-20)34-4;2*3-2(4,5)1(6)7;/h6-12,14-19,21-22,28,37H,5,13,20,23-27,29-31H2,1-4H3;6,8-9,11-12,18,23H,5,7,10,13-17,19,28H2,1-4H3;2*(H,6,7);1H4/q2*+1;;;/p-2/t37-;23-;;;/m11.../s1
InChIKeyCDVSALJZVJGWTP-VYKOQETLSA-L
MW1357.59 g/mol
LogP9.83
Rot. Bonds23

About 2-[(1R)-4-amino-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethyl-4-methylpiperazin-4-ium-1-yl)-3H-isoindol-1-one;2-[(1R)-4-(dibenzylamino)-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethyl-4-methylpiperazin-4-ium-1-yl)-3H-isoindol-1-one;methane;bis(2,2,2-trifluoroacetate)

2-[(1R)-4-amino-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethyl-4-methylpiperazin-4-ium-1-yl)-3H-isoindol-1-one;2-[(1R)-4-(dibenzylamino)-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethyl-4-methylpiperazin-4-ium-1-yl)-3H-isoindol-1-one;methane;bis(2,2,2-trifluoroacetate) (PubChem CID 159760641) has the molecular formula C73H94F6N8O10 and a molecular weight of 1357.59 g/mol. Its IUPAC name is 2-[(1R)-4-amino-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethyl-4-methylpiperazin-4-ium-1-yl)-3H-isoindol-1-one;2-[(1R)-4-(dibenzylamino)-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethyl-4-methylpiperazin-4-ium-1-yl)-3H-isoindol-1-one;methane;bis(2,2,2-trifluoroacetate).

Molecular Properties

Compound Name2-[(1R)-4-amino-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethyl-4-methylpiperazin-4-ium-1-yl)-3H-isoindol-1-one;2-[(1R)-4-(dibenzylamino)-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethyl-4-methylpiperazin-4-ium-1-yl)-3H-isoindol-1-one;methane;bis(2,2,2-trifluoroacetate)
PubChem CID159760641
Molecular FormulaC73H94F6N8O10
Molecular Weight1357.59 g/mol
Exact Mass1356.70
IUPAC Name2-[(1R)-4-amino-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethyl-4-methylpiperazin-4-ium-1-yl)-3H-isoindol-1-one;2-[(1R)-4-(dibenzylamino)-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethyl-4-methylpiperazin-4-ium-1-yl)-3H-isoindol-1-one;methane;bis(2,2,2-trifluoroacetate)
SMILESC.CC[N+]1(C)CCN(c2cccc3c2CN([C@H](CCCN(Cc2ccccc2)Cc2ccccc2)c2ccc(OC)c(OC)c2)C3=O)CC1.CC[N+]1(C)CCN(c2cccc3c2CN([C@H](CCCN)c2ccc(OC)c(OC)c2)C3=O)CC1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C41H51N4O3.C27H39N4O3.2C2HF3O2.CH4/c1-5-45(2)26-24-43(25-27-45)38-19-12-18-35-36(38)31-44(41(35)46)37(34-21-22-39(47-3)40(28-34)48-4)20-13-23-42(29-32-14-8-6-9-15-32)30-33-16-10-7-11-17-33;1-5-31(2)16-14-29(15-17-31)24-9-6-8-21-22(24)19-30(27(21)32)23(10-7-13-28)20-11-12-25(33-3)26(18-20)34-4;2*3-2(4,5)1(6)7;/h6-12,14-19,21-22,28,37H,5,13,20,23-27,29-31H2,1-4H3;6,8-9,11-12,18,23H,5,7,10,13-17,19,28H2,1-4H3;2*(H,6,7);1H4/q2*+1;;;/p-2/t37-;23-;;;/m11.../s1
InChIKeyCDVSALJZVJGWTP-VYKOQETLSA-L
XLogP9.83
TPSA193.54 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001357.59
LogP ≤ 59.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-[(1R)-4-amino-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethyl-4-methylpiperazin-4-ium-1-yl)-3H-isoindol-1-one;2-[(1R)-4-(dibenzylamino)-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethyl-4-methylpiperazin-4-ium-1-yl)-3H-isoindol-1-one;methane;bis(2,2,2-trifluoroacetate) with MolForge

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Related Compounds

2-[(1R)-4-(dibenzylamino)-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
CID 25125765
2-[(1R)-4-amino-1-(4-methoxy-3-methylphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;benzyl N-[(4R)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]-4-(4-methoxy-3-methylphenyl)butyl]carbamate
CID 160632316
2-[1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
CID 175264068
2-[(1R)-1-(3,4-dimethoxyphenyl)-4-hydroxybutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;4-phenylmethoxybutanoic acid
CID 161285118
[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl] methanesulfonate;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-hydroxybutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
CID 162133775
2-[1-(3,4-dimethoxyphenyl)-4-(pyridin-2-ylamino)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
CID 74388970
2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(pyridin-2-ylamino)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
CID 25127077
2-[(1R)-4-[(2,6-difluorophenyl)methoxy]-1-(3,4-dimethoxyphenyl)butyl]-4-[4-(methylamino)piperidin-1-yl]-3H-isoindol-1-one
CID 58497136
N-[(4R)-4-(3,4-dimethoxyphenyl)-4-(3-oxo-7-piperazin-1-yl-1H-isoindol-2-yl)butyl]-N-methylthiophene-2-sulfonamide
CID 44597070
N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-1-methylimidazole-2-carboxamide
CID 25124732
4-(4-cyclopropylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenoxybutyl]-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenoxybutyl]-4-piperidin-1-yl-3H-isoindol-1-one;4-phenoxybutanoic acid
CID 162115463
2-[(3-aminophenyl)-(3,4-dimethoxyphenyl)methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
CID 59868715

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-4-amino-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethyl-4-methylpiperazin-4-ium-1-yl)-3H-isoindol-1-one;2-[(1R)-4-(dibenzylamino)-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethyl-4-methylpiperazin-4-ium-1-yl)-3H-isoindol-1-one;methane;bis(2,2,2-trifluoroacetate)?
The IUPAC name of 2-[(1R)-4-amino-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethyl-4-methylpiperazin-4-ium-1-yl)-3H-isoindol-1-one;2-[(1R)-4-(dibenzylamino)-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethyl-4-methylpiperazin-4-ium-1-yl)-3H-isoindol-1-one;methane;bis(2,2,2-trifluoroacetate) (CID 159760641) is 2-[(1R)-4-amino-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethyl-4-methylpiperazin-4-ium-1-yl)-3H-isoindol-1-one;2-[(1R)-4-(dibenzylamino)-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethyl-4-methylpiperazin-4-ium-1-yl)-3H-isoindol-1-one;methane;bis(2,2,2-trifluoroacetate).
What is the SMILES notation for 2-[(1R)-4-amino-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethyl-4-methylpiperazin-4-ium-1-yl)-3H-isoindol-1-one;2-[(1R)-4-(dibenzylamino)-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethyl-4-methylpiperazin-4-ium-1-yl)-3H-isoindol-1-one;methane;bis(2,2,2-trifluoroacetate)?
The canonical SMILES for 2-[(1R)-4-amino-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethyl-4-methylpiperazin-4-ium-1-yl)-3H-isoindol-1-one;2-[(1R)-4-(dibenzylamino)-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethyl-4-methylpiperazin-4-ium-1-yl)-3H-isoindol-1-one;methane;bis(2,2,2-trifluoroacetate) is C.CC[N+]1(C)CCN(c2cccc3c2CN([C@H](CCCN(Cc2ccccc2)Cc2ccccc2)c2ccc(OC)c(OC)c2)C3=O)CC1.CC[N+]1(C)CCN(c2cccc3c2CN([C@H](CCCN)c2ccc(OC)c(OC)c2)C3=O)CC1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.
What is the InChIKey of 2-[(1R)-4-amino-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethyl-4-methylpiperazin-4-ium-1-yl)-3H-isoindol-1-one;2-[(1R)-4-(dibenzylamino)-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethyl-4-methylpiperazin-4-ium-1-yl)-3H-isoindol-1-one;methane;bis(2,2,2-trifluoroacetate)?
The InChIKey is CDVSALJZVJGWTP-VYKOQETLSA-L. The full InChI is InChI=1S/C41H51N4O3.C27H39N4O3.2C2HF3O2.CH4/c1-5-45(2)26-24-43(25-27-45)38-19-12-18-35-36(38)31-44(41(35)46)37(34-21-22-39(47-3)40(28-34)48-4)20-13-23-42(29-32-14-8-6-9-15-32)30-33-16-10-7-11-17-33;1-5-31(2)16-14-29(15-17-31)24-9-6-8-21-22(24)19-30(27(21)32)23(10-7-13-28)20-11-12-25(33-3)26(18-20)34-4;2*3-2(4,5)1(6)7;/h6-12,14-19,21-22,28,37H,5,13,20,23-27,29-31H2,1-4H3;6,8-9,11-12,18,23H,5,7,10,13-17,19,28H2,1-4H3;2*(H,6,7);1H4/q2*+1;;;/p-2/t37-;23-;;;/m11.../s1.
What are the key properties of 2-[(1R)-4-amino-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethyl-4-methylpiperazin-4-ium-1-yl)-3H-isoindol-1-one;2-[(1R)-4-(dibenzylamino)-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethyl-4-methylpiperazin-4-ium-1-yl)-3H-isoindol-1-one;methane;bis(2,2,2-trifluoroacetate)?
2-[(1R)-4-amino-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethyl-4-methylpiperazin-4-ium-1-yl)-3H-isoindol-1-one;2-[(1R)-4-(dibenzylamino)-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethyl-4-methylpiperazin-4-ium-1-yl)-3H-isoindol-1-one;methane;bis(2,2,2-trifluoroacetate) has a molecular weight of 1357.59 g/mol, XLogP of 9.83, 23 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-4-amino-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethyl-4-methylpiperazin-4-ium-1-yl)-3H-isoindol-1-one;2-[(1R)-4-(dibenzylamino)-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethyl-4-methylpiperazin-4-ium-1-yl)-3H-isoindol-1-one;methane;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 159760641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).