2-[6-(1H-benzotriazol-4-yl)-5-(1H-indol-2-yl)-4-(2H-isoindol-1-yl)-7-(1H-pyrrol-2-yl)-1-quinolin-2-ylisoquinolin-3-yl]-1,3-benzoxazole

C51H31N9O — CID 141098974

IUPAC2-[6-(1H-benzotriazol-4-yl)-5-(1H-indol-2-yl)-4-(2H-isoindol-1-yl)-7-(1H-pyrrol-2-yl)-1-quinolin-2-ylisoquinolin-3-yl]-1,3-benzoxazole
SMILESc1c[nH]c(-c2cc3c(-c4ccc5ccccc5n4)nc(-c4nc5ccccc5o4)c(-c4[nH]cc5ccccc45)c3c(-c3cc4ccccc4[nH]3)c2-c2cccc3[nH]nnc23)c1
InChIInChI=1S/C51H31N9O/c1-4-14-31-30(13-1)27-53-49(31)46-44-34(47(39-23-22-28-11-2-5-16-35(28)54-39)57-50(46)51-56-38-18-7-8-21-42(38)61-51)26-33(37-20-10-24-52-37)43(32-15-9-19-40-48(32)59-60-58-40)45(44)41-25-29-12-3-6-17-36(29)55-41/h1-27,52-53,55H,(H,58,59,60)
InChIKeyGZMPLXGNVACRBS-UHFFFAOYSA-N
MW785.87 g/mol
LogP12.49
Rot. Bonds6

About 2-[6-(1H-benzotriazol-4-yl)-5-(1H-indol-2-yl)-4-(2H-isoindol-1-yl)-7-(1H-pyrrol-2-yl)-1-quinolin-2-ylisoquinolin-3-yl]-1,3-benzoxazole

2-[6-(1H-benzotriazol-4-yl)-5-(1H-indol-2-yl)-4-(2H-isoindol-1-yl)-7-(1H-pyrrol-2-yl)-1-quinolin-2-ylisoquinolin-3-yl]-1,3-benzoxazole (PubChem CID 141098974) has the molecular formula C51H31N9O and a molecular weight of 785.87 g/mol. Its IUPAC name is 2-[6-(1H-benzotriazol-4-yl)-5-(1H-indol-2-yl)-4-(2H-isoindol-1-yl)-7-(1H-pyrrol-2-yl)-1-quinolin-2-ylisoquinolin-3-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[6-(1H-benzotriazol-4-yl)-5-(1H-indol-2-yl)-4-(2H-isoindol-1-yl)-7-(1H-pyrrol-2-yl)-1-quinolin-2-ylisoquinolin-3-yl]-1,3-benzoxazole
PubChem CID141098974
Molecular FormulaC51H31N9O
Molecular Weight785.87 g/mol
Exact Mass785.27
IUPAC Name2-[6-(1H-benzotriazol-4-yl)-5-(1H-indol-2-yl)-4-(2H-isoindol-1-yl)-7-(1H-pyrrol-2-yl)-1-quinolin-2-ylisoquinolin-3-yl]-1,3-benzoxazole
SMILESc1c[nH]c(-c2cc3c(-c4ccc5ccccc5n4)nc(-c4nc5ccccc5o4)c(-c4[nH]cc5ccccc45)c3c(-c3cc4ccccc4[nH]3)c2-c2cccc3[nH]nnc23)c1
InChIInChI=1S/C51H31N9O/c1-4-14-31-30(13-1)27-53-49(31)46-44-34(47(39-23-22-28-11-2-5-16-35(28)54-39)57-50(46)51-56-38-18-7-8-21-42(38)61-51)26-33(37-20-10-24-52-37)43(32-15-9-19-40-48(32)59-60-58-40)45(44)41-25-29-12-3-6-17-36(29)55-41/h1-27,52-53,55H,(H,58,59,60)
InChIKeyGZMPLXGNVACRBS-UHFFFAOYSA-N
XLogP12.49
TPSA140.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.87
LogP ≤ 512.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[6-(1H-benzotriazol-4-yl)-5-(1H-indol-2-yl)-4-(2H-isoindol-1-yl)-7-(1H-pyrrol-2-yl)-1-quinolin-2-ylisoquinolin-3-yl]-1,3-benzoxazole with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(1H-benzotriazol-4-yl)-5-(1H-indol-2-yl)-4-(2H-isoindol-1-yl)-7-(1H-pyrrol-2-yl)-1-quinolin-2-ylisoquinolin-3-yl]-1,3-benzoxazole?
The IUPAC name of 2-[6-(1H-benzotriazol-4-yl)-5-(1H-indol-2-yl)-4-(2H-isoindol-1-yl)-7-(1H-pyrrol-2-yl)-1-quinolin-2-ylisoquinolin-3-yl]-1,3-benzoxazole (CID 141098974) is 2-[6-(1H-benzotriazol-4-yl)-5-(1H-indol-2-yl)-4-(2H-isoindol-1-yl)-7-(1H-pyrrol-2-yl)-1-quinolin-2-ylisoquinolin-3-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[6-(1H-benzotriazol-4-yl)-5-(1H-indol-2-yl)-4-(2H-isoindol-1-yl)-7-(1H-pyrrol-2-yl)-1-quinolin-2-ylisoquinolin-3-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[6-(1H-benzotriazol-4-yl)-5-(1H-indol-2-yl)-4-(2H-isoindol-1-yl)-7-(1H-pyrrol-2-yl)-1-quinolin-2-ylisoquinolin-3-yl]-1,3-benzoxazole is c1c[nH]c(-c2cc3c(-c4ccc5ccccc5n4)nc(-c4nc5ccccc5o4)c(-c4[nH]cc5ccccc45)c3c(-c3cc4ccccc4[nH]3)c2-c2cccc3[nH]nnc23)c1.
What is the InChIKey of 2-[6-(1H-benzotriazol-4-yl)-5-(1H-indol-2-yl)-4-(2H-isoindol-1-yl)-7-(1H-pyrrol-2-yl)-1-quinolin-2-ylisoquinolin-3-yl]-1,3-benzoxazole?
The InChIKey is GZMPLXGNVACRBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N9O/c1-4-14-31-30(13-1)27-53-49(31)46-44-34(47(39-23-22-28-11-2-5-16-35(28)54-39)57-50(46)51-56-38-18-7-8-21-42(38)61-51)26-33(37-20-10-24-52-37)43(32-15-9-19-40-48(32)59-60-58-40)45(44)41-25-29-12-3-6-17-36(29)55-41/h1-27,52-53,55H,(H,58,59,60).
What are the key properties of 2-[6-(1H-benzotriazol-4-yl)-5-(1H-indol-2-yl)-4-(2H-isoindol-1-yl)-7-(1H-pyrrol-2-yl)-1-quinolin-2-ylisoquinolin-3-yl]-1,3-benzoxazole?
2-[6-(1H-benzotriazol-4-yl)-5-(1H-indol-2-yl)-4-(2H-isoindol-1-yl)-7-(1H-pyrrol-2-yl)-1-quinolin-2-ylisoquinolin-3-yl]-1,3-benzoxazole has a molecular weight of 785.87 g/mol, XLogP of 12.49, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1H-benzotriazol-4-yl)-5-(1H-indol-2-yl)-4-(2H-isoindol-1-yl)-7-(1H-pyrrol-2-yl)-1-quinolin-2-ylisoquinolin-3-yl]-1,3-benzoxazole is sourced from PubChem (CID 141098974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).