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

C51H37N7O — CID 141050938

IUPAC3-[5-(3,4-dihydro-2H-quinolin-1-yl)-4-isoquinolin-1-yl-6-quinolin-2-yl-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)quinazolin-7-yl]-1,2-benzoxazole
SMILESc1ccc2c(c1)CCNC2c1nc(-c2nccc3ccccc23)c2c(N3CCCc4ccccc43)c(-c3ccc4ccccc4n3)c(-c3noc4ccccc34)cc2n1
InChIInChI=1S/C51H37N7O/c1-5-17-35-31(12-1)25-27-52-47(35)49-45-41(55-51(56-49)48-36-18-6-2-13-32(36)26-28-53-48)30-38(46-37-19-7-10-22-43(37)59-57-46)44(40-24-23-33-14-3-8-20-39(33)54-40)50(45)58-29-11-16-34-15-4-9-21-42(34)58/h1-10,12-15,17-25,27,30,48,53H,11,16,26,28-29H2
InChIKeyMUHSAHAXHORGPE-UHFFFAOYSA-N
MW763.91 g/mol
LogP11.19
Rot. Bonds5

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

3-[5-(3,4-dihydro-2H-quinolin-1-yl)-4-isoquinolin-1-yl-6-quinolin-2-yl-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)quinazolin-7-yl]-1,2-benzoxazole (PubChem CID 141050938) has the molecular formula C51H37N7O and a molecular weight of 763.91 g/mol. Its IUPAC name is 3-[5-(3,4-dihydro-2H-quinolin-1-yl)-4-isoquinolin-1-yl-6-quinolin-2-yl-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)quinazolin-7-yl]-1,2-benzoxazole.

Molecular Properties

Compound Name3-[5-(3,4-dihydro-2H-quinolin-1-yl)-4-isoquinolin-1-yl-6-quinolin-2-yl-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)quinazolin-7-yl]-1,2-benzoxazole
PubChem CID141050938
Molecular FormulaC51H37N7O
Molecular Weight763.91 g/mol
Exact Mass763.31
IUPAC Name3-[5-(3,4-dihydro-2H-quinolin-1-yl)-4-isoquinolin-1-yl-6-quinolin-2-yl-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)quinazolin-7-yl]-1,2-benzoxazole
SMILESc1ccc2c(c1)CCNC2c1nc(-c2nccc3ccccc23)c2c(N3CCCc4ccccc43)c(-c3ccc4ccccc4n3)c(-c3noc4ccccc34)cc2n1
InChIInChI=1S/C51H37N7O/c1-5-17-35-31(12-1)25-27-52-47(35)49-45-41(55-51(56-49)48-36-18-6-2-13-32(36)26-28-53-48)30-38(46-37-19-7-10-22-43(37)59-57-46)44(40-24-23-33-14-3-8-20-39(33)54-40)50(45)58-29-11-16-34-15-4-9-21-42(34)58/h1-10,12-15,17-25,27,30,48,53H,11,16,26,28-29H2
InChIKeyMUHSAHAXHORGPE-UHFFFAOYSA-N
XLogP11.19
TPSA92.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.91
LogP ≤ 511.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

4-(1,2-benzoxazol-3-yl)-3-phenyl-N-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methyl]aniline
CID 44157210
10-[2-(Dimethylamino)ethylamino]-12-(4-pyrimidin-2-ylpiperazin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
CID 134140514
2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(5-fluoro-3-pyridinyl)methyl]quinazolin-4-amine
CID 129165713
6-methyl-7-(2-quinazolin-7-ylethynyl)-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine
CID 146487064
2-(aminomethyl)-4-propan-2-yl-6-(trifluoromethyl)benzonitrile;1-ethyl-2-fluoro-4-propan-2-ylbenzene;5-fluoro-3-methyl-6-propan-2-yl-1,2-benzoxazole;methane;1-methyl-5-propan-2-yl-2,3-dihydro-1H-indene;2-methyl-6-propan-2-ylquinazoline;6-propan-2-yl-1,2-benzoxazol-3-amine;1-(4-propan-2-ylphenyl)ethanamine;(4-propan-2-ylphenyl)methanamine;6-propan-2-yl-1,2,3,4-tetrahydroisoquinoline
CID 160736931
1-[(2R,5S)-4-[7-(3-amino-5-methyl-1,2-benzoxazol-4-yl)-8-fluoro-6-methyl-2-(2-pyrimidin-2-ylethylamino)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 169919533
4-(2,1-benzoxazol-3-yl)-2-fluoro-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]benzamide
CID 172532634
5-(Isopropylamino)-3-[4-(2-pyrimidinyl)piperazino]-6H-anthra[1,9-CD]isoxazol-6-one
CID 20868086
5-(Ethylamino)-3-[4-(2-pyrimidinyl)piperazino]-6H-anthra[1,9-CD]isoxazol-6-one
CID 20868137
5-(Benzylamino)-3-[4-(2-pyrimidinyl)piperazino]-6H-anthra[1,9-CD]isoxazol-6-one
CID 20868157
5-(Cyclohexylamino)-3-[4-(2-pyridyl)piperazino]-6H-anthra[1,9-CD]isoxazol-6-one
CID 20868046
5-(Cyclohexylamino)-3-[4-(2-pyrimidinyl)piperazino]-6H-anthra[1,9-CD]isoxazol-6-one
CID 20868060

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3,4-dihydro-2H-quinolin-1-yl)-4-isoquinolin-1-yl-6-quinolin-2-yl-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)quinazolin-7-yl]-1,2-benzoxazole?
The IUPAC name of 3-[5-(3,4-dihydro-2H-quinolin-1-yl)-4-isoquinolin-1-yl-6-quinolin-2-yl-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)quinazolin-7-yl]-1,2-benzoxazole (CID 141050938) is 3-[5-(3,4-dihydro-2H-quinolin-1-yl)-4-isoquinolin-1-yl-6-quinolin-2-yl-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)quinazolin-7-yl]-1,2-benzoxazole.
What is the SMILES notation for 3-[5-(3,4-dihydro-2H-quinolin-1-yl)-4-isoquinolin-1-yl-6-quinolin-2-yl-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)quinazolin-7-yl]-1,2-benzoxazole?
The canonical SMILES for 3-[5-(3,4-dihydro-2H-quinolin-1-yl)-4-isoquinolin-1-yl-6-quinolin-2-yl-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)quinazolin-7-yl]-1,2-benzoxazole is c1ccc2c(c1)CCNC2c1nc(-c2nccc3ccccc23)c2c(N3CCCc4ccccc43)c(-c3ccc4ccccc4n3)c(-c3noc4ccccc34)cc2n1.
What is the InChIKey of 3-[5-(3,4-dihydro-2H-quinolin-1-yl)-4-isoquinolin-1-yl-6-quinolin-2-yl-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)quinazolin-7-yl]-1,2-benzoxazole?
The InChIKey is MUHSAHAXHORGPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H37N7O/c1-5-17-35-31(12-1)25-27-52-47(35)49-45-41(55-51(56-49)48-36-18-6-2-13-32(36)26-28-53-48)30-38(46-37-19-7-10-22-43(37)59-57-46)44(40-24-23-33-14-3-8-20-39(33)54-40)50(45)58-29-11-16-34-15-4-9-21-42(34)58/h1-10,12-15,17-25,27,30,48,53H,11,16,26,28-29H2.
What are the key properties of 3-[5-(3,4-dihydro-2H-quinolin-1-yl)-4-isoquinolin-1-yl-6-quinolin-2-yl-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)quinazolin-7-yl]-1,2-benzoxazole?
3-[5-(3,4-dihydro-2H-quinolin-1-yl)-4-isoquinolin-1-yl-6-quinolin-2-yl-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)quinazolin-7-yl]-1,2-benzoxazole has a molecular weight of 763.91 g/mol, XLogP of 11.19, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3,4-dihydro-2H-quinolin-1-yl)-4-isoquinolin-1-yl-6-quinolin-2-yl-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)quinazolin-7-yl]-1,2-benzoxazole is sourced from PubChem (CID 141050938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).