2-[5-(3,4-dihydro-2H-quinolin-1-yl)-4-isoquinolin-1-yl-8-(1H-pyrrol-2-yl)-6-quinolin-2-yl-2-quinoxalin-2-ylquinazolin-7-yl]-1,3-benzothiazole

C54H35N9S — CID 141145271

IUPAC2-[5-(3,4-dihydro-2H-quinolin-1-yl)-4-isoquinolin-1-yl-8-(1H-pyrrol-2-yl)-6-quinolin-2-yl-2-quinoxalin-2-ylquinazolin-7-yl]-1,3-benzothiazole
SMILESc1c[nH]c(-c2c(-c3nc4ccccc4s3)c(-c3ccc4ccccc4n3)c(N3CCCc4ccccc43)c3c(-c4nccc5ccccc45)nc(-c4cnc5ccccc5n4)nc23)c1
InChIInChI=1S/C54H35N9S/c1-4-17-35-32(13-1)27-29-56-49(35)51-48-50(61-53(62-51)42-31-57-37-19-6-7-20-38(37)59-42)45(40-22-11-28-55-40)47(54-60-39-21-8-10-24-44(39)64-54)46(41-26-25-33-14-2-5-18-36(33)58-41)52(48)63-30-12-16-34-15-3-9-23-43(34)63/h1-11,13-15,17-29,31,55H,12,16,30H2
InChIKeyPJRSCSNYZDVFQC-UHFFFAOYSA-N
MW842.00 g/mol
LogP13.03
Rot. Bonds6

About 2-[5-(3,4-dihydro-2H-quinolin-1-yl)-4-isoquinolin-1-yl-8-(1H-pyrrol-2-yl)-6-quinolin-2-yl-2-quinoxalin-2-ylquinazolin-7-yl]-1,3-benzothiazole

2-[5-(3,4-dihydro-2H-quinolin-1-yl)-4-isoquinolin-1-yl-8-(1H-pyrrol-2-yl)-6-quinolin-2-yl-2-quinoxalin-2-ylquinazolin-7-yl]-1,3-benzothiazole (PubChem CID 141145271) has the molecular formula C54H35N9S and a molecular weight of 842.00 g/mol. Its IUPAC name is 2-[5-(3,4-dihydro-2H-quinolin-1-yl)-4-isoquinolin-1-yl-8-(1H-pyrrol-2-yl)-6-quinolin-2-yl-2-quinoxalin-2-ylquinazolin-7-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[5-(3,4-dihydro-2H-quinolin-1-yl)-4-isoquinolin-1-yl-8-(1H-pyrrol-2-yl)-6-quinolin-2-yl-2-quinoxalin-2-ylquinazolin-7-yl]-1,3-benzothiazole
PubChem CID141145271
Molecular FormulaC54H35N9S
Molecular Weight842.00 g/mol
Exact Mass841.27
IUPAC Name2-[5-(3,4-dihydro-2H-quinolin-1-yl)-4-isoquinolin-1-yl-8-(1H-pyrrol-2-yl)-6-quinolin-2-yl-2-quinoxalin-2-ylquinazolin-7-yl]-1,3-benzothiazole
SMILESc1c[nH]c(-c2c(-c3nc4ccccc4s3)c(-c3ccc4ccccc4n3)c(N3CCCc4ccccc43)c3c(-c4nccc5ccccc45)nc(-c4cnc5ccccc5n4)nc23)c1
InChIInChI=1S/C54H35N9S/c1-4-17-35-32(13-1)27-29-56-49(35)51-48-50(61-53(62-51)42-31-57-37-19-6-7-20-38(37)59-42)45(40-22-11-28-55-40)47(54-60-39-21-8-10-24-44(39)64-54)46(41-26-25-33-14-2-5-18-36(33)58-41)52(48)63-30-12-16-34-15-3-9-23-43(34)63/h1-11,13-15,17-29,31,55H,12,16,30H2
InChIKeyPJRSCSNYZDVFQC-UHFFFAOYSA-N
XLogP13.03
TPSA109.26 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.00
LogP ≤ 513.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[5-(3,4-dihydro-2H-quinolin-1-yl)-4-isoquinolin-1-yl-8-(1H-pyrrol-2-yl)-6-quinolin-2-yl-2-quinoxalin-2-ylquinazolin-7-yl]-1,3-benzothiazole with MolForge

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Related Compounds

6-Methyl-N5-(3-(6-(methylamino)pyrimidin-4-yl)pyridin-2-yl)-N1-(2-methylbenzo[d]thiazol-5-yl)isoquinoline-1,5-diamine
CID 24863500
7-[5,6-Dimethyl-2-(1,3-thiazol-2-yl)benzimidazol-1-yl]-6-methylquinazoline-2,4-diamine
CID 67889364
1H-Imidazole-5-methanamine, 1-[(3-amino[1,1'-biphenyl]-4-yl)methyl]-N-[6-(2-benzothiazolyl)[1,1'-biphenyl]-3-yl]-
CID 44157365
4-(1,3-benzothiazol-2-yl)-3-phenyl-N-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methyl]aniline
CID 9984979
4-(1,3-benzothiazol-2-yl)-3-(2,3-dimethylphenyl)-N-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methyl]aniline
CID 44157139
N-[2-(6-methyl-1H-benzimidazol-2-yl)phenyl]-7-(1,3-thiazol-2-yl)quinolin-4-amine;hydrochloride
CID 44532390
N-[2-(1H-benzimidazol-2-yl)phenyl]-7-(1,3-thiazol-2-yl)quinolin-4-amine;hydrochloride
CID 44532392
4-(1,3-benzothiazol-2-yl)-3-phenyl-N-[[3-[(4-pyridin-2-ylphenyl)methyl]imidazol-4-yl]methyl]aniline
CID 72546290
N-[[3-[[4-(2-aminophenyl)phenyl]methyl]imidazol-4-yl]methyl]-4-(1,3-benzothiazol-2-yl)-3-phenylaniline
CID 72546292
4-(1,3-benzothiazol-2-yl)-N-[[3-[[4-(3-methylphenyl)phenyl]methyl]imidazol-4-yl]methyl]-3-phenylaniline
CID 72546537
3-(4-aminophenyl)-4-(1,3-benzothiazol-2-yl)-N-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methyl]aniline
CID 72546776
7-fluoro-6-methyl-5-N-[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]-1-N-(2-methyl-1,3-benzothiazol-5-yl)isoquinoline-1,5-diamine
CID 24863667

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,4-dihydro-2H-quinolin-1-yl)-4-isoquinolin-1-yl-8-(1H-pyrrol-2-yl)-6-quinolin-2-yl-2-quinoxalin-2-ylquinazolin-7-yl]-1,3-benzothiazole?
The IUPAC name of 2-[5-(3,4-dihydro-2H-quinolin-1-yl)-4-isoquinolin-1-yl-8-(1H-pyrrol-2-yl)-6-quinolin-2-yl-2-quinoxalin-2-ylquinazolin-7-yl]-1,3-benzothiazole (CID 141145271) is 2-[5-(3,4-dihydro-2H-quinolin-1-yl)-4-isoquinolin-1-yl-8-(1H-pyrrol-2-yl)-6-quinolin-2-yl-2-quinoxalin-2-ylquinazolin-7-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[5-(3,4-dihydro-2H-quinolin-1-yl)-4-isoquinolin-1-yl-8-(1H-pyrrol-2-yl)-6-quinolin-2-yl-2-quinoxalin-2-ylquinazolin-7-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[5-(3,4-dihydro-2H-quinolin-1-yl)-4-isoquinolin-1-yl-8-(1H-pyrrol-2-yl)-6-quinolin-2-yl-2-quinoxalin-2-ylquinazolin-7-yl]-1,3-benzothiazole is c1c[nH]c(-c2c(-c3nc4ccccc4s3)c(-c3ccc4ccccc4n3)c(N3CCCc4ccccc43)c3c(-c4nccc5ccccc45)nc(-c4cnc5ccccc5n4)nc23)c1.
What is the InChIKey of 2-[5-(3,4-dihydro-2H-quinolin-1-yl)-4-isoquinolin-1-yl-8-(1H-pyrrol-2-yl)-6-quinolin-2-yl-2-quinoxalin-2-ylquinazolin-7-yl]-1,3-benzothiazole?
The InChIKey is PJRSCSNYZDVFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H35N9S/c1-4-17-35-32(13-1)27-29-56-49(35)51-48-50(61-53(62-51)42-31-57-37-19-6-7-20-38(37)59-42)45(40-22-11-28-55-40)47(54-60-39-21-8-10-24-44(39)64-54)46(41-26-25-33-14-2-5-18-36(33)58-41)52(48)63-30-12-16-34-15-3-9-23-43(34)63/h1-11,13-15,17-29,31,55H,12,16,30H2.
What are the key properties of 2-[5-(3,4-dihydro-2H-quinolin-1-yl)-4-isoquinolin-1-yl-8-(1H-pyrrol-2-yl)-6-quinolin-2-yl-2-quinoxalin-2-ylquinazolin-7-yl]-1,3-benzothiazole?
2-[5-(3,4-dihydro-2H-quinolin-1-yl)-4-isoquinolin-1-yl-8-(1H-pyrrol-2-yl)-6-quinolin-2-yl-2-quinoxalin-2-ylquinazolin-7-yl]-1,3-benzothiazole has a molecular weight of 842.00 g/mol, XLogP of 13.03, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3,4-dihydro-2H-quinolin-1-yl)-4-isoquinolin-1-yl-8-(1H-pyrrol-2-yl)-6-quinolin-2-yl-2-quinoxalin-2-ylquinazolin-7-yl]-1,3-benzothiazole is sourced from PubChem (CID 141145271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).