2-[7-(3,4-dihydro-2H-quinolin-1-yl)-4-(1H-inden-1-yl)-2-isoquinolin-1-yl-6-quinolin-2-yl-1H-benzimidazol-5-yl]-1,3-benzoxazole

C50H34N6O — CID 141080719

IUPAC2-[7-(3,4-dihydro-2H-quinolin-1-yl)-4-(1H-inden-1-yl)-2-isoquinolin-1-yl-6-quinolin-2-yl-1H-benzimidazol-5-yl]-1,3-benzoxazole
SMILESC1=CC(c2c(-c3nc4ccccc4o3)c(-c3ccc4ccccc4n3)c(N3CCCc4ccccc43)c3[nH]c(-c4nccc5ccccc45)nc23)c2ccccc21
InChIInChI=1S/C50H34N6O/c1-5-17-34-30(12-1)23-25-36(34)42-44(50-53-38-20-8-10-22-41(38)57-50)43(39-26-24-32-14-3-7-19-37(32)52-39)48(56-29-11-16-33-15-4-9-21-40(33)56)47-46(42)54-49(55-47)45-35-18-6-2-13-31(35)27-28-51-45/h1-10,12-15,17-28,36H,11,16,29H2,(H,54,55)
InChIKeyNNWDRHOFIIECRZ-UHFFFAOYSA-N
MW734.86 g/mol
LogP12.04
Rot. Bonds5

About 2-[7-(3,4-dihydro-2H-quinolin-1-yl)-4-(1H-inden-1-yl)-2-isoquinolin-1-yl-6-quinolin-2-yl-1H-benzimidazol-5-yl]-1,3-benzoxazole

2-[7-(3,4-dihydro-2H-quinolin-1-yl)-4-(1H-inden-1-yl)-2-isoquinolin-1-yl-6-quinolin-2-yl-1H-benzimidazol-5-yl]-1,3-benzoxazole (PubChem CID 141080719) has the molecular formula C50H34N6O and a molecular weight of 734.86 g/mol. Its IUPAC name is 2-[7-(3,4-dihydro-2H-quinolin-1-yl)-4-(1H-inden-1-yl)-2-isoquinolin-1-yl-6-quinolin-2-yl-1H-benzimidazol-5-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[7-(3,4-dihydro-2H-quinolin-1-yl)-4-(1H-inden-1-yl)-2-isoquinolin-1-yl-6-quinolin-2-yl-1H-benzimidazol-5-yl]-1,3-benzoxazole
PubChem CID141080719
Molecular FormulaC50H34N6O
Molecular Weight734.86 g/mol
Exact Mass734.28
IUPAC Name2-[7-(3,4-dihydro-2H-quinolin-1-yl)-4-(1H-inden-1-yl)-2-isoquinolin-1-yl-6-quinolin-2-yl-1H-benzimidazol-5-yl]-1,3-benzoxazole
SMILESC1=CC(c2c(-c3nc4ccccc4o3)c(-c3ccc4ccccc4n3)c(N3CCCc4ccccc43)c3[nH]c(-c4nccc5ccccc45)nc23)c2ccccc21
InChIInChI=1S/C50H34N6O/c1-5-17-34-30(12-1)23-25-36(34)42-44(50-53-38-20-8-10-22-41(38)57-50)43(39-26-24-32-14-3-7-19-37(32)52-39)48(56-29-11-16-33-15-4-9-21-40(33)56)47-46(42)54-49(55-47)45-35-18-6-2-13-31(35)27-28-51-45/h1-10,12-15,17-28,36H,11,16,29H2,(H,54,55)
InChIKeyNNWDRHOFIIECRZ-UHFFFAOYSA-N
XLogP12.04
TPSA83.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.86
LogP ≤ 512.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[7-(3,4-dihydro-2H-quinolin-1-yl)-4-(1H-inden-1-yl)-2-isoquinolin-1-yl-6-quinolin-2-yl-1H-benzimidazol-5-yl]-1,3-benzoxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US10022387, Example 12
CID 122447522
4-(1,3-benzoxazol-2-yl)-3-phenyl-N-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methyl]aniline
CID 44158368
2-[4-[[2-Butyl-4-methyl-6-(4-methyl-1,3-benzoxazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 155553011
2-[4-[[4-Methyl-6-(4-methyl-1,3-benzoxazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 155558947
2-[4-[[2-Ethyl-4-methyl-6-(4-methyl-1,3-benzoxazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 155560093
US10022387, Example 70
CID 122447578
US10669271, Example 30
CID 139529790
US10669271, Example 31
CID 139529793
N-[2-(1H-imidazol-5-yl)ethyl]-6-(4-methyl-2-phenyl-1,3-oxazol-5-yl)quinazolin-4-amine
CID 44968253
N-(1H-imidazol-2-ylmethyl)-6-(4-methyl-2-phenyl-1,3-oxazol-5-yl)quinazolin-4-amine
CID 44968264
6-(3H-benzimidazol-5-yl)-2-(furan-2-yl)-N-pyridin-3-ylquinoline-4-carboxamide
CID 60202490
2,8-Bis-(1H-indol-4-yl)-4-morpholin-4-yl-pyrido[3',2':4,5]furo[3,2-d]pyrimidine
CID 50992289

Frequently Asked Questions

What is the IUPAC name of 2-[7-(3,4-dihydro-2H-quinolin-1-yl)-4-(1H-inden-1-yl)-2-isoquinolin-1-yl-6-quinolin-2-yl-1H-benzimidazol-5-yl]-1,3-benzoxazole?
The IUPAC name of 2-[7-(3,4-dihydro-2H-quinolin-1-yl)-4-(1H-inden-1-yl)-2-isoquinolin-1-yl-6-quinolin-2-yl-1H-benzimidazol-5-yl]-1,3-benzoxazole (CID 141080719) is 2-[7-(3,4-dihydro-2H-quinolin-1-yl)-4-(1H-inden-1-yl)-2-isoquinolin-1-yl-6-quinolin-2-yl-1H-benzimidazol-5-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[7-(3,4-dihydro-2H-quinolin-1-yl)-4-(1H-inden-1-yl)-2-isoquinolin-1-yl-6-quinolin-2-yl-1H-benzimidazol-5-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[7-(3,4-dihydro-2H-quinolin-1-yl)-4-(1H-inden-1-yl)-2-isoquinolin-1-yl-6-quinolin-2-yl-1H-benzimidazol-5-yl]-1,3-benzoxazole is C1=CC(c2c(-c3nc4ccccc4o3)c(-c3ccc4ccccc4n3)c(N3CCCc4ccccc43)c3[nH]c(-c4nccc5ccccc45)nc23)c2ccccc21.
What is the InChIKey of 2-[7-(3,4-dihydro-2H-quinolin-1-yl)-4-(1H-inden-1-yl)-2-isoquinolin-1-yl-6-quinolin-2-yl-1H-benzimidazol-5-yl]-1,3-benzoxazole?
The InChIKey is NNWDRHOFIIECRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H34N6O/c1-5-17-34-30(12-1)23-25-36(34)42-44(50-53-38-20-8-10-22-41(38)57-50)43(39-26-24-32-14-3-7-19-37(32)52-39)48(56-29-11-16-33-15-4-9-21-40(33)56)47-46(42)54-49(55-47)45-35-18-6-2-13-31(35)27-28-51-45/h1-10,12-15,17-28,36H,11,16,29H2,(H,54,55).
What are the key properties of 2-[7-(3,4-dihydro-2H-quinolin-1-yl)-4-(1H-inden-1-yl)-2-isoquinolin-1-yl-6-quinolin-2-yl-1H-benzimidazol-5-yl]-1,3-benzoxazole?
2-[7-(3,4-dihydro-2H-quinolin-1-yl)-4-(1H-inden-1-yl)-2-isoquinolin-1-yl-6-quinolin-2-yl-1H-benzimidazol-5-yl]-1,3-benzoxazole has a molecular weight of 734.86 g/mol, XLogP of 12.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(3,4-dihydro-2H-quinolin-1-yl)-4-(1H-inden-1-yl)-2-isoquinolin-1-yl-6-quinolin-2-yl-1H-benzimidazol-5-yl]-1,3-benzoxazole is sourced from PubChem (CID 141080719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).