N-[1-[10-[1-[11-[2-(1,3-dimethylbenzimidazol-3-ium-2-yl)ethylimino]-4-ethyl-2,3-dimethyl-1,2-dihydropyrimido[2,1-a]isoquinolin-8-yl]-3-(3-methyl-4,5-dihydrobenzimidazol-2-yl)propyl]phosphanyl-3-methyl-[1,2,4]triazolo[3,4-a]isoquinolin-7-yl]-3-(3-methyl-4,5-dihydrobenzimidazol-2-yl)propyl]-3-(trifluoromethyl)-1,10b-dihydroimidazo[5,1-a]isoquinolin-10-amine

C72H76F3N15P+ — CID 136511138

IUPACN-[1-[10-[1-[11-[2-(1,3-dimethylbenzimidazol-3-ium-2-yl)ethylimino]-4-ethyl-2,3-dimethyl-1,2-dihydropyrimido[2,1-a]isoquinolin-8-yl]-3-(3-methyl-4,5-dihydrobenzimidazol-2-yl)propyl]phosphanyl-3-methyl-[1,2,4]triazolo[3,4-a]isoquinolin-7-yl]-3-(3-methyl-4,5-dihydrobenzimidazol-2-yl)propyl]-3-(trifluoromethyl)-1,10b-dihydroimidazo[5,1-a]isoquinolin-10-amine
SMILESCCC1=C(C)C(C)Nc2c3/c(=N/CCc4n(C)c5ccccc5[n+]4C)ccc(C(CCc4nc5c(n4C)CCC=C5)Pc4ccc(C(CCc5nc6c(n5C)CCC=C6)Nc5cccc6c5C5CN=C(C(F)(F)F)N5C=C6)c5ccn6c(C)nnc6c45)c-3ccn21
InChIInChI=1S/C72H76F3N15P/c1-9-55-42(2)43(3)78-69-67-49(36-40-89(55)69)47(25-27-53(67)76-37-33-65-86(7)58-23-14-15-24-59(58)87(65)8)61(30-32-64-81-52-19-11-13-22-57(52)85(64)6)91-62-29-26-46(48-35-39-88-44(4)82-83-70(88)68(48)62)50(28-31-63-80-51-18-10-12-21-56(51)84(63)5)79-54-20-16-17-45-34-38-90-60(66(45)54)41-77-71(90)72(73,74)75/h10-11,14-20,23-27,29,34-36,38-40,43,50,60-61,78-79,91H,9,12-13,21-22,28,30-33,37,41H2,1-8H3/q+1/b76-53+
InChIKeyIRRHOGWUKSDEOI-BBELYQJVSA-N
MW1239.47 g/mol
LogP13.16
Rot. Bonds16

About N-[1-[10-[1-[11-[2-(1,3-dimethylbenzimidazol-3-ium-2-yl)ethylimino]-4-ethyl-2,3-dimethyl-1,2-dihydropyrimido[2,1-a]isoquinolin-8-yl]-3-(3-methyl-4,5-dihydrobenzimidazol-2-yl)propyl]phosphanyl-3-methyl-[1,2,4]triazolo[3,4-a]isoquinolin-7-yl]-3-(3-methyl-4,5-dihydrobenzimidazol-2-yl)propyl]-3-(trifluoromethyl)-1,10b-dihydroimidazo[5,1-a]isoquinolin-10-amine

N-[1-[10-[1-[11-[2-(1,3-dimethylbenzimidazol-3-ium-2-yl)ethylimino]-4-ethyl-2,3-dimethyl-1,2-dihydropyrimido[2,1-a]isoquinolin-8-yl]-3-(3-methyl-4,5-dihydrobenzimidazol-2-yl)propyl]phosphanyl-3-methyl-[1,2,4]triazolo[3,4-a]isoquinolin-7-yl]-3-(3-methyl-4,5-dihydrobenzimidazol-2-yl)propyl]-3-(trifluoromethyl)-1,10b-dihydroimidazo[5,1-a]isoquinolin-10-amine (PubChem CID 136511138) has the molecular formula C72H76F3N15P+ and a molecular weight of 1239.47 g/mol. Its IUPAC name is N-[1-[10-[1-[11-[2-(1,3-dimethylbenzimidazol-3-ium-2-yl)ethylimino]-4-ethyl-2,3-dimethyl-1,2-dihydropyrimido[2,1-a]isoquinolin-8-yl]-3-(3-methyl-4,5-dihydrobenzimidazol-2-yl)propyl]phosphanyl-3-methyl-[1,2,4]triazolo[3,4-a]isoquinolin-7-yl]-3-(3-methyl-4,5-dihydrobenzimidazol-2-yl)propyl]-3-(trifluoromethyl)-1,10b-dihydroimidazo[5,1-a]isoquinolin-10-amine.

Molecular Properties

Compound NameN-[1-[10-[1-[11-[2-(1,3-dimethylbenzimidazol-3-ium-2-yl)ethylimino]-4-ethyl-2,3-dimethyl-1,2-dihydropyrimido[2,1-a]isoquinolin-8-yl]-3-(3-methyl-4,5-dihydrobenzimidazol-2-yl)propyl]phosphanyl-3-methyl-[1,2,4]triazolo[3,4-a]isoquinolin-7-yl]-3-(3-methyl-4,5-dihydrobenzimidazol-2-yl)propyl]-3-(trifluoromethyl)-1,10b-dihydroimidazo[5,1-a]isoquinolin-10-amine
PubChem CID136511138
Molecular FormulaC72H76F3N15P+
Molecular Weight1239.47 g/mol
Exact Mass1238.61
IUPAC NameN-[1-[10-[1-[11-[2-(1,3-dimethylbenzimidazol-3-ium-2-yl)ethylimino]-4-ethyl-2,3-dimethyl-1,2-dihydropyrimido[2,1-a]isoquinolin-8-yl]-3-(3-methyl-4,5-dihydrobenzimidazol-2-yl)propyl]phosphanyl-3-methyl-[1,2,4]triazolo[3,4-a]isoquinolin-7-yl]-3-(3-methyl-4,5-dihydrobenzimidazol-2-yl)propyl]-3-(trifluoromethyl)-1,10b-dihydroimidazo[5,1-a]isoquinolin-10-amine
SMILESCCC1=C(C)C(C)Nc2c3/c(=N/CCc4n(C)c5ccccc5[n+]4C)ccc(C(CCc4nc5c(n4C)CCC=C5)Pc4ccc(C(CCc5nc6c(n5C)CCC=C6)Nc5cccc6c5C5CN=C(C(F)(F)F)N5C=C6)c5ccn6c(C)nnc6c45)c-3ccn21
InChIInChI=1S/C72H76F3N15P/c1-9-55-42(2)43(3)78-69-67-49(36-40-89(55)69)47(25-27-53(67)76-37-33-65-86(7)58-23-14-15-24-59(58)87(65)8)61(30-32-64-81-52-19-11-13-22-57(52)85(64)6)91-62-29-26-46(48-35-39-88-44(4)82-83-70(88)68(48)62)50(28-31-63-80-51-18-10-12-21-56(51)84(63)5)79-54-20-16-17-45-34-38-90-60(66(45)54)41-77-71(90)72(73,74)75/h10-11,14-20,23-27,29,34-36,38-40,43,50,60-61,78-79,91H,9,12-13,21-22,28,30-33,37,41H2,1-8H3/q+1/b76-53+
InChIKeyIRRHOGWUKSDEOI-BBELYQJVSA-N
XLogP13.16
TPSA131.59 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001239.47
LogP ≤ 513.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-[1-[10-[1-[11-[2-(1,3-dimethylbenzimidazol-3-ium-2-yl)ethylimino]-4-ethyl-2,3-dimethyl-1,2-dihydropyrimido[2,1-a]isoquinolin-8-yl]-3-(3-methyl-4,5-dihydrobenzimidazol-2-yl)propyl]phosphanyl-3-methyl-[1,2,4]triazolo[3,4-a]isoquinolin-7-yl]-3-(3-methyl-4,5-dihydrobenzimidazol-2-yl)propyl]-3-(trifluoromethyl)-1,10b-dihydroimidazo[5,1-a]isoquinolin-10-amine with MolForge

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Related Compounds

US11649237, Example 54
CID 137533716
US11702418, Example 1-46
CID 156495705
5-[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]isoquinolin-1-amine
CID 155562403
N-[3-(1-methylbenzimidazol-2-yl)propyl]-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]isoquinolin-10-amine
CID 58074710
N-[2-(1-methylbenzimidazol-2-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]isoquinolin-10-amine
CID 58074737
6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-(1H-indol-4-yl)imidazo[1,2-b]pyridazine
CID 67029209
7-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(trifluoromethyl)phenyl]-3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
CID 68666305
(3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[8-methyl-7-(2-methyl-3,4-dihydropyrazol-4-yl)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine
CID 71004776
2-[6-[(1R)-1-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,2,2-trifluoroethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-8-ethylquinoline
CID 71004781
(3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[7-(1-methylpyrazol-4-yl)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine
CID 71004792
(3S)-1-[(1R)-1-[3-[7-(2,5-dimethyl-3,4-dihydropyrazol-3-yl)-8-methylquinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2,2,2-trifluoroethyl]pyrrolidin-3-amine
CID 71004863
(3S)-1-[(1S)-2,2,2-trifluoro-1-[3-[7-(1-methylpyrazol-4-yl)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine
CID 71004883

Frequently Asked Questions

What is the IUPAC name of N-[1-[10-[1-[11-[2-(1,3-dimethylbenzimidazol-3-ium-2-yl)ethylimino]-4-ethyl-2,3-dimethyl-1,2-dihydropyrimido[2,1-a]isoquinolin-8-yl]-3-(3-methyl-4,5-dihydrobenzimidazol-2-yl)propyl]phosphanyl-3-methyl-[1,2,4]triazolo[3,4-a]isoquinolin-7-yl]-3-(3-methyl-4,5-dihydrobenzimidazol-2-yl)propyl]-3-(trifluoromethyl)-1,10b-dihydroimidazo[5,1-a]isoquinolin-10-amine?
The IUPAC name of N-[1-[10-[1-[11-[2-(1,3-dimethylbenzimidazol-3-ium-2-yl)ethylimino]-4-ethyl-2,3-dimethyl-1,2-dihydropyrimido[2,1-a]isoquinolin-8-yl]-3-(3-methyl-4,5-dihydrobenzimidazol-2-yl)propyl]phosphanyl-3-methyl-[1,2,4]triazolo[3,4-a]isoquinolin-7-yl]-3-(3-methyl-4,5-dihydrobenzimidazol-2-yl)propyl]-3-(trifluoromethyl)-1,10b-dihydroimidazo[5,1-a]isoquinolin-10-amine (CID 136511138) is N-[1-[10-[1-[11-[2-(1,3-dimethylbenzimidazol-3-ium-2-yl)ethylimino]-4-ethyl-2,3-dimethyl-1,2-dihydropyrimido[2,1-a]isoquinolin-8-yl]-3-(3-methyl-4,5-dihydrobenzimidazol-2-yl)propyl]phosphanyl-3-methyl-[1,2,4]triazolo[3,4-a]isoquinolin-7-yl]-3-(3-methyl-4,5-dihydrobenzimidazol-2-yl)propyl]-3-(trifluoromethyl)-1,10b-dihydroimidazo[5,1-a]isoquinolin-10-amine.
What is the SMILES notation for N-[1-[10-[1-[11-[2-(1,3-dimethylbenzimidazol-3-ium-2-yl)ethylimino]-4-ethyl-2,3-dimethyl-1,2-dihydropyrimido[2,1-a]isoquinolin-8-yl]-3-(3-methyl-4,5-dihydrobenzimidazol-2-yl)propyl]phosphanyl-3-methyl-[1,2,4]triazolo[3,4-a]isoquinolin-7-yl]-3-(3-methyl-4,5-dihydrobenzimidazol-2-yl)propyl]-3-(trifluoromethyl)-1,10b-dihydroimidazo[5,1-a]isoquinolin-10-amine?
The canonical SMILES for N-[1-[10-[1-[11-[2-(1,3-dimethylbenzimidazol-3-ium-2-yl)ethylimino]-4-ethyl-2,3-dimethyl-1,2-dihydropyrimido[2,1-a]isoquinolin-8-yl]-3-(3-methyl-4,5-dihydrobenzimidazol-2-yl)propyl]phosphanyl-3-methyl-[1,2,4]triazolo[3,4-a]isoquinolin-7-yl]-3-(3-methyl-4,5-dihydrobenzimidazol-2-yl)propyl]-3-(trifluoromethyl)-1,10b-dihydroimidazo[5,1-a]isoquinolin-10-amine is CCC1=C(C)C(C)Nc2c3/c(=N/CCc4n(C)c5ccccc5[n+]4C)ccc(C(CCc4nc5c(n4C)CCC=C5)Pc4ccc(C(CCc5nc6c(n5C)CCC=C6)Nc5cccc6c5C5CN=C(C(F)(F)F)N5C=C6)c5ccn6c(C)nnc6c45)c-3ccn21.
What is the InChIKey of N-[1-[10-[1-[11-[2-(1,3-dimethylbenzimidazol-3-ium-2-yl)ethylimino]-4-ethyl-2,3-dimethyl-1,2-dihydropyrimido[2,1-a]isoquinolin-8-yl]-3-(3-methyl-4,5-dihydrobenzimidazol-2-yl)propyl]phosphanyl-3-methyl-[1,2,4]triazolo[3,4-a]isoquinolin-7-yl]-3-(3-methyl-4,5-dihydrobenzimidazol-2-yl)propyl]-3-(trifluoromethyl)-1,10b-dihydroimidazo[5,1-a]isoquinolin-10-amine?
The InChIKey is IRRHOGWUKSDEOI-BBELYQJVSA-N. The full InChI is InChI=1S/C72H76F3N15P/c1-9-55-42(2)43(3)78-69-67-49(36-40-89(55)69)47(25-27-53(67)76-37-33-65-86(7)58-23-14-15-24-59(58)87(65)8)61(30-32-64-81-52-19-11-13-22-57(52)85(64)6)91-62-29-26-46(48-35-39-88-44(4)82-83-70(88)68(48)62)50(28-31-63-80-51-18-10-12-21-56(51)84(63)5)79-54-20-16-17-45-34-38-90-60(66(45)54)41-77-71(90)72(73,74)75/h10-11,14-20,23-27,29,34-36,38-40,43,50,60-61,78-79,91H,9,12-13,21-22,28,30-33,37,41H2,1-8H3/q+1/b76-53+.
What are the key properties of N-[1-[10-[1-[11-[2-(1,3-dimethylbenzimidazol-3-ium-2-yl)ethylimino]-4-ethyl-2,3-dimethyl-1,2-dihydropyrimido[2,1-a]isoquinolin-8-yl]-3-(3-methyl-4,5-dihydrobenzimidazol-2-yl)propyl]phosphanyl-3-methyl-[1,2,4]triazolo[3,4-a]isoquinolin-7-yl]-3-(3-methyl-4,5-dihydrobenzimidazol-2-yl)propyl]-3-(trifluoromethyl)-1,10b-dihydroimidazo[5,1-a]isoquinolin-10-amine?
N-[1-[10-[1-[11-[2-(1,3-dimethylbenzimidazol-3-ium-2-yl)ethylimino]-4-ethyl-2,3-dimethyl-1,2-dihydropyrimido[2,1-a]isoquinolin-8-yl]-3-(3-methyl-4,5-dihydrobenzimidazol-2-yl)propyl]phosphanyl-3-methyl-[1,2,4]triazolo[3,4-a]isoquinolin-7-yl]-3-(3-methyl-4,5-dihydrobenzimidazol-2-yl)propyl]-3-(trifluoromethyl)-1,10b-dihydroimidazo[5,1-a]isoquinolin-10-amine has a molecular weight of 1239.47 g/mol, XLogP of 13.16, 16 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[10-[1-[11-[2-(1,3-dimethylbenzimidazol-3-ium-2-yl)ethylimino]-4-ethyl-2,3-dimethyl-1,2-dihydropyrimido[2,1-a]isoquinolin-8-yl]-3-(3-methyl-4,5-dihydrobenzimidazol-2-yl)propyl]phosphanyl-3-methyl-[1,2,4]triazolo[3,4-a]isoquinolin-7-yl]-3-(3-methyl-4,5-dihydrobenzimidazol-2-yl)propyl]-3-(trifluoromethyl)-1,10b-dihydroimidazo[5,1-a]isoquinolin-10-amine is sourced from PubChem (CID 136511138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).