1-[6-(1-azabicyclo[2.2.2]octan-2-yl)-5-quinolin-2-yl-4-(1,2,3,4-tetrahydroisoquinolin-1-yl)-7-thiophen-2-yl-1H-benzimidazol-2-yl]isoquinoline

C45H38N6S — CID 140970087

IUPAC1-[6-(1-azabicyclo[2.2.2]octan-2-yl)-5-quinolin-2-yl-4-(1,2,3,4-tetrahydroisoquinolin-1-yl)-7-thiophen-2-yl-1H-benzimidazol-2-yl]isoquinoline
SMILESc1csc(-c2c(C3CC4CCN3CC4)c(-c3ccc4ccccc4n3)c(C3NCCc4ccccc43)c3nc(-c4nccc5ccccc45)[nH]c23)c1
InChIInChI=1S/C45H38N6S/c1-4-11-31-28(8-1)17-21-46-41(31)40-37(34-16-15-30-10-3-6-13-33(30)48-34)38(35-26-27-19-23-51(35)24-20-27)39(36-14-7-25-52-36)43-44(40)50-45(49-43)42-32-12-5-2-9-29(32)18-22-47-42/h1-16,18,22,25,27,35,41,46H,17,19-21,23-24,26H2,(H,49,50)
InChIKeyUQBNHPLRARRZNE-UHFFFAOYSA-N
MW694.91 g/mol
LogP10.11
Rot. Bonds5

About 1-[6-(1-azabicyclo[2.2.2]octan-2-yl)-5-quinolin-2-yl-4-(1,2,3,4-tetrahydroisoquinolin-1-yl)-7-thiophen-2-yl-1H-benzimidazol-2-yl]isoquinoline

1-[6-(1-azabicyclo[2.2.2]octan-2-yl)-5-quinolin-2-yl-4-(1,2,3,4-tetrahydroisoquinolin-1-yl)-7-thiophen-2-yl-1H-benzimidazol-2-yl]isoquinoline (PubChem CID 140970087) has the molecular formula C45H38N6S and a molecular weight of 694.91 g/mol. Its IUPAC name is 1-[6-(1-azabicyclo[2.2.2]octan-2-yl)-5-quinolin-2-yl-4-(1,2,3,4-tetrahydroisoquinolin-1-yl)-7-thiophen-2-yl-1H-benzimidazol-2-yl]isoquinoline.

Molecular Properties

Compound Name1-[6-(1-azabicyclo[2.2.2]octan-2-yl)-5-quinolin-2-yl-4-(1,2,3,4-tetrahydroisoquinolin-1-yl)-7-thiophen-2-yl-1H-benzimidazol-2-yl]isoquinoline
PubChem CID140970087
Molecular FormulaC45H38N6S
Molecular Weight694.91 g/mol
Exact Mass694.29
IUPAC Name1-[6-(1-azabicyclo[2.2.2]octan-2-yl)-5-quinolin-2-yl-4-(1,2,3,4-tetrahydroisoquinolin-1-yl)-7-thiophen-2-yl-1H-benzimidazol-2-yl]isoquinoline
SMILESc1csc(-c2c(C3CC4CCN3CC4)c(-c3ccc4ccccc4n3)c(C3NCCc4ccccc43)c3nc(-c4nccc5ccccc45)[nH]c23)c1
InChIInChI=1S/C45H38N6S/c1-4-11-31-28(8-1)17-21-46-41(31)40-37(34-16-15-30-10-3-6-13-33(30)48-34)38(35-26-27-19-23-51(35)24-20-27)39(36-14-7-25-52-36)43-44(40)50-45(49-43)42-32-12-5-2-9-29(32)18-22-47-42/h1-16,18,22,25,27,35,41,46H,17,19-21,23-24,26H2,(H,49,50)
InChIKeyUQBNHPLRARRZNE-UHFFFAOYSA-N
XLogP10.11
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.91
LogP ≤ 510.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[6-(1-azabicyclo[2.2.2]octan-2-yl)-5-quinolin-2-yl-4-(1,2,3,4-tetrahydroisoquinolin-1-yl)-7-thiophen-2-yl-1H-benzimidazol-2-yl]isoquinoline with MolForge

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Launch Full Analysis

Related Compounds

(S)-N-((1H-benzo[d]imidazol-2-yl)methyl)-N-(4-(aminomethyl)thiophen-3-yl)-5,6,7,8-tetrahydroquinolin-8-amine
CID 53320547
4-thiophen-2-yl-6-(trifluoromethyl)-2-(4-(3-(trifluoromethyl)-pyridin-2-yl)piperazin-1-yl)-1H-benzo[d]imidazole
CID 11498144
N-[[2-(aminomethyl)-3-thienyl]methyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine
CID 53319240
2-[5-[4-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenyl]thiophen-2-yl]-1H-benzimidazole
CID 44530526
2-[5-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]-1H-benzimidazole
CID 44530531
N-[2-(6-methyl-1H-benzimidazol-2-yl)phenyl]-7-(1,3-thiazol-2-yl)quinolin-4-amine;hydrochloride
CID 44532390
N-[4-(aminomethyl)thiophen-3-yl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine
CID 53326939
N-[[5-(aminomethyl)-2-thienyl]methyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine
CID 21985010
1-phenyl-N-[[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]methanamine
CID 138961939
3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine
CID 138961962
US11420958, Ex. No. 343
CID 151649400
Tld-1433
CID 145722627

Frequently Asked Questions

What is the IUPAC name of 1-[6-(1-azabicyclo[2.2.2]octan-2-yl)-5-quinolin-2-yl-4-(1,2,3,4-tetrahydroisoquinolin-1-yl)-7-thiophen-2-yl-1H-benzimidazol-2-yl]isoquinoline?
The IUPAC name of 1-[6-(1-azabicyclo[2.2.2]octan-2-yl)-5-quinolin-2-yl-4-(1,2,3,4-tetrahydroisoquinolin-1-yl)-7-thiophen-2-yl-1H-benzimidazol-2-yl]isoquinoline (CID 140970087) is 1-[6-(1-azabicyclo[2.2.2]octan-2-yl)-5-quinolin-2-yl-4-(1,2,3,4-tetrahydroisoquinolin-1-yl)-7-thiophen-2-yl-1H-benzimidazol-2-yl]isoquinoline.
What is the SMILES notation for 1-[6-(1-azabicyclo[2.2.2]octan-2-yl)-5-quinolin-2-yl-4-(1,2,3,4-tetrahydroisoquinolin-1-yl)-7-thiophen-2-yl-1H-benzimidazol-2-yl]isoquinoline?
The canonical SMILES for 1-[6-(1-azabicyclo[2.2.2]octan-2-yl)-5-quinolin-2-yl-4-(1,2,3,4-tetrahydroisoquinolin-1-yl)-7-thiophen-2-yl-1H-benzimidazol-2-yl]isoquinoline is c1csc(-c2c(C3CC4CCN3CC4)c(-c3ccc4ccccc4n3)c(C3NCCc4ccccc43)c3nc(-c4nccc5ccccc45)[nH]c23)c1.
What is the InChIKey of 1-[6-(1-azabicyclo[2.2.2]octan-2-yl)-5-quinolin-2-yl-4-(1,2,3,4-tetrahydroisoquinolin-1-yl)-7-thiophen-2-yl-1H-benzimidazol-2-yl]isoquinoline?
The InChIKey is UQBNHPLRARRZNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H38N6S/c1-4-11-31-28(8-1)17-21-46-41(31)40-37(34-16-15-30-10-3-6-13-33(30)48-34)38(35-26-27-19-23-51(35)24-20-27)39(36-14-7-25-52-36)43-44(40)50-45(49-43)42-32-12-5-2-9-29(32)18-22-47-42/h1-16,18,22,25,27,35,41,46H,17,19-21,23-24,26H2,(H,49,50).
What are the key properties of 1-[6-(1-azabicyclo[2.2.2]octan-2-yl)-5-quinolin-2-yl-4-(1,2,3,4-tetrahydroisoquinolin-1-yl)-7-thiophen-2-yl-1H-benzimidazol-2-yl]isoquinoline?
1-[6-(1-azabicyclo[2.2.2]octan-2-yl)-5-quinolin-2-yl-4-(1,2,3,4-tetrahydroisoquinolin-1-yl)-7-thiophen-2-yl-1H-benzimidazol-2-yl]isoquinoline has a molecular weight of 694.91 g/mol, XLogP of 10.11, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(1-azabicyclo[2.2.2]octan-2-yl)-5-quinolin-2-yl-4-(1,2,3,4-tetrahydroisoquinolin-1-yl)-7-thiophen-2-yl-1H-benzimidazol-2-yl]isoquinoline is sourced from PubChem (CID 140970087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).