cyclobutane;6-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one;ethane;2-[6-[4-(4-formylphenyl)piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]pentanedial;N-methylmethanamine

C56H74F3N11O5 — CID 171510718

IUPACcyclobutane;6-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one;ethane;2-[6-[4-(4-formylphenyl)piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]pentanedial;N-methylmethanamine
SMILESC1CCC1.CC.CN(C)CCN(C)Cc1cc(C(F)(F)F)c2cn(-c3cccc(Cc4nncn4C)c3)c(=O)n2c1.CNC.O=CCCC(C=O)N1Cc2cc(N3CCN(c4ccc(C=O)cc4)CC3)ccc2C1=O
InChIInChI=1S/C24H28F3N7O.C24H25N3O4.C4H8.C2H7N.C2H6/c1-30(2)8-9-31(3)13-18-11-20(24(25,26)27)21-15-33(23(35)34(21)14-18)19-7-5-6-17(10-19)12-22-29-28-16-32(22)4;28-13-1-2-22(17-30)27-15-19-14-21(7-8-23(19)24(27)31)26-11-9-25(10-12-26)20-5-3-18(16-29)4-6-20;1-2-4-3-1;1-3-2;1-2/h5-7,10-11,14-16H,8-9,12-13H2,1-4H3;3-8,13-14,16-17,22H,1-2,9-12,15H2;1-4H2;3H,1-2H3;1-2H3
InChIKeyMNQVJLMDKKFNOX-UHFFFAOYSA-N
MW1038.27 g/mol
LogP7.57
Rot. Bonds16

About cyclobutane;6-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one;ethane;2-[6-[4-(4-formylphenyl)piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]pentanedial;N-methylmethanamine

cyclobutane;6-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one;ethane;2-[6-[4-(4-formylphenyl)piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]pentanedial;N-methylmethanamine (PubChem CID 171510718) has the molecular formula C56H74F3N11O5 and a molecular weight of 1038.27 g/mol. Its IUPAC name is cyclobutane;6-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one;ethane;2-[6-[4-(4-formylphenyl)piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]pentanedial;N-methylmethanamine.

Molecular Properties

Compound Namecyclobutane;6-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one;ethane;2-[6-[4-(4-formylphenyl)piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]pentanedial;N-methylmethanamine
PubChem CID171510718
Molecular FormulaC56H74F3N11O5
Molecular Weight1038.27 g/mol
Exact Mass1037.58
IUPAC Namecyclobutane;6-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one;ethane;2-[6-[4-(4-formylphenyl)piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]pentanedial;N-methylmethanamine
SMILESC1CCC1.CC.CN(C)CCN(C)Cc1cc(C(F)(F)F)c2cn(-c3cccc(Cc4nncn4C)c3)c(=O)n2c1.CNC.O=CCCC(C=O)N1Cc2cc(N3CCN(c4ccc(C=O)cc4)CC3)ccc2C1=O
InChIInChI=1S/C24H28F3N7O.C24H25N3O4.C4H8.C2H7N.C2H6/c1-30(2)8-9-31(3)13-18-11-20(24(25,26)27)21-15-33(23(35)34(21)14-18)19-7-5-6-17(10-19)12-22-29-28-16-32(22)4;28-13-1-2-22(17-30)27-15-19-14-21(7-8-23(19)24(27)31)26-11-9-25(10-12-26)20-5-3-18(16-29)4-6-20;1-2-4-3-1;1-3-2;1-2/h5-7,10-11,14-16H,8-9,12-13H2,1-4H3;3-8,13-14,16-17,22H,1-2,9-12,15H2;1-4H2;3H,1-2H3;1-2H3
InChIKeyMNQVJLMDKKFNOX-UHFFFAOYSA-N
XLogP7.57
TPSA153.63 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001038.27
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclobutane;6-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one;ethane;2-[6-[4-(4-formylphenyl)piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]pentanedial;N-methylmethanamine?
The IUPAC name of cyclobutane;6-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one;ethane;2-[6-[4-(4-formylphenyl)piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]pentanedial;N-methylmethanamine (CID 171510718) is cyclobutane;6-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one;ethane;2-[6-[4-(4-formylphenyl)piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]pentanedial;N-methylmethanamine.
What is the SMILES notation for cyclobutane;6-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one;ethane;2-[6-[4-(4-formylphenyl)piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]pentanedial;N-methylmethanamine?
The canonical SMILES for cyclobutane;6-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one;ethane;2-[6-[4-(4-formylphenyl)piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]pentanedial;N-methylmethanamine is C1CCC1.CC.CN(C)CCN(C)Cc1cc(C(F)(F)F)c2cn(-c3cccc(Cc4nncn4C)c3)c(=O)n2c1.CNC.O=CCCC(C=O)N1Cc2cc(N3CCN(c4ccc(C=O)cc4)CC3)ccc2C1=O.
What is the InChIKey of cyclobutane;6-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one;ethane;2-[6-[4-(4-formylphenyl)piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]pentanedial;N-methylmethanamine?
The InChIKey is MNQVJLMDKKFNOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N7O.C24H25N3O4.C4H8.C2H7N.C2H6/c1-30(2)8-9-31(3)13-18-11-20(24(25,26)27)21-15-33(23(35)34(21)14-18)19-7-5-6-17(10-19)12-22-29-28-16-32(22)4;28-13-1-2-22(17-30)27-15-19-14-21(7-8-23(19)24(27)31)26-11-9-25(10-12-26)20-5-3-18(16-29)4-6-20;1-2-4-3-1;1-3-2;1-2/h5-7,10-11,14-16H,8-9,12-13H2,1-4H3;3-8,13-14,16-17,22H,1-2,9-12,15H2;1-4H2;3H,1-2H3;1-2H3.
What are the key properties of cyclobutane;6-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one;ethane;2-[6-[4-(4-formylphenyl)piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]pentanedial;N-methylmethanamine?
cyclobutane;6-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one;ethane;2-[6-[4-(4-formylphenyl)piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]pentanedial;N-methylmethanamine has a molecular weight of 1038.27 g/mol, XLogP of 7.57, 16 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutane;6-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one;ethane;2-[6-[4-(4-formylphenyl)piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]pentanedial;N-methylmethanamine is sourced from PubChem (CID 171510718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).