4H-1,3-benzodioxine;cinnoline;ethane;isoquinoline;1,8-naphthyridine;phthalazine;quinazoline;quinoline;quinoxaline;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline

C124H194N14O2 — CID 158365260

IUPAC4H-1,3-benzodioxine;cinnoline;ethane;isoquinoline;1,8-naphthyridine;phthalazine;quinazoline;quinoline;quinoxaline;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1cc2c(cn1)CCCC2.c1ccc2c(c1)COCO2.c1ccc2cnccc2c1.c1ccc2cnncc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2ncncc2c1.c1ccc2nnccc2c1.c1cnc2c(c1)CCCC2.c1cnc2ncccc2c1
InChIInChI=1S/C9H11N.C9H7N.C9H11N.C9H7N.5C8H6N2.C8H8O2.20C2H6/c2*1-2-6-9-8(4-1)5-3-7-10-9;2*1-2-4-9-7-10-6-5-8(9)3-1;1-3-7-4-2-6-10-8(7)9-5-1;1-2-4-8-7(3-1)5-9-6-10-8;1-2-4-8-6-10-9-5-7(8)3-1;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-7(3-1)5-6-9-10-8;1-2-4-8-7(3-1)5-9-6-10-8;20*1-2/h3,5,7H,1-2,4,6H2;1-7H;5-7H,1-4H2;1-7H;5*1-6H;1-4H,5-6H2;20*1-2H3
InChIKeyGTYMQPDZBSYIKB-UHFFFAOYSA-N
MW1913.01 g/mol
LogP38.62
Rot. Bonds

About 4H-1,3-benzodioxine;cinnoline;ethane;isoquinoline;1,8-naphthyridine;phthalazine;quinazoline;quinoline;quinoxaline;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline

4H-1,3-benzodioxine;cinnoline;ethane;isoquinoline;1,8-naphthyridine;phthalazine;quinazoline;quinoline;quinoxaline;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline (PubChem CID 158365260) has the molecular formula C124H194N14O2 and a molecular weight of 1913.01 g/mol. Its IUPAC name is 4H-1,3-benzodioxine;cinnoline;ethane;isoquinoline;1,8-naphthyridine;phthalazine;quinazoline;quinoline;quinoxaline;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline.

Molecular Properties

Compound Name4H-1,3-benzodioxine;cinnoline;ethane;isoquinoline;1,8-naphthyridine;phthalazine;quinazoline;quinoline;quinoxaline;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline
PubChem CID158365260
Molecular FormulaC124H194N14O2
Molecular Weight1913.01 g/mol
Exact Mass1911.55
IUPAC Name4H-1,3-benzodioxine;cinnoline;ethane;isoquinoline;1,8-naphthyridine;phthalazine;quinazoline;quinoline;quinoxaline;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1cc2c(cn1)CCCC2.c1ccc2c(c1)COCO2.c1ccc2cnccc2c1.c1ccc2cnncc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2ncncc2c1.c1ccc2nnccc2c1.c1cnc2c(c1)CCCC2.c1cnc2ncccc2c1
InChIInChI=1S/C9H11N.C9H7N.C9H11N.C9H7N.5C8H6N2.C8H8O2.20C2H6/c2*1-2-6-9-8(4-1)5-3-7-10-9;2*1-2-4-9-7-10-6-5-8(9)3-1;1-3-7-4-2-6-10-8(7)9-5-1;1-2-4-8-7(3-1)5-9-6-10-8;1-2-4-8-6-10-9-5-7(8)3-1;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-7(3-1)5-6-9-10-8;1-2-4-8-7(3-1)5-9-6-10-8;20*1-2/h3,5,7H,1-2,4,6H2;1-7H;5-7H,1-4H2;1-7H;5*1-6H;1-4H,5-6H2;20*1-2H3
InChIKeyGTYMQPDZBSYIKB-UHFFFAOYSA-N
XLogP38.62
TPSA198.92 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds
Heavy Atoms140
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001913.01
LogP ≤ 538.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Analyze 4H-1,3-benzodioxine;cinnoline;ethane;isoquinoline;1,8-naphthyridine;phthalazine;quinazoline;quinoline;quinoxaline;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline with MolForge

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Related Compounds

7-ethyl-3-propan-2-ylpyrido[3,4-b]pyrazine;7-methoxy-3-propan-2-ylpyrido[3,4-b]pyrazine;3-(3-methylbutyl)pyrazino[2,3-c]pyridazine;7-methyl-2-(2-methylpropyl)pyrimido[4,5-d]pyrimidine;6-methyl-3-propan-2-ylpyrido[2,3-c]pyridazine;7-methyl-2-propan-2-ylpyrimido[4,5-d]pyrimidine;3-propan-2-ylcinnoline;2-propan-2-yl-3,4-dihydro-1H-isoquinoline;3-propan-2-yl-1,5-naphthyridine;3-propan-2-yl-1,6-naphthyridine;3-propan-2-ylpyrazino[2,3-c]pyridazine;2-propan-2-ylpyrido[2,3-b]pyrazine;7-propan-2-ylpyrido[2,3-b]pyrazine;7-propan-2-ylpyrido[3,2-d]pyrimidine;2-propan-2-ylpyrimido[4,5-d]pyrimidine;bis(2-propan-2-ylquinoxaline);6-propan-2-ylquinoxaline;3-propan-2-yl-5,6,7,8-tetrahydro-1,2,4-benzotriazine;3-propan-2-yl-5,6,7,8-tetrahydroquinoline;3-propan-2-yl-6-(trifluoromethyl)quinoline
CID 161827131
6-(3,4-dihydro-2H-chromen-2-yl)-8-(3,4-dihydroquinolin-2-yl)-4-quinazolin-2-yl-7-quinolin-2-yl-5-quinoxalin-2-ylcinnoline
CID 53654478
4H-1,3-benzodioxine;cinnoline;2,3-dihydro-1,4-benzodioxine;ethane;isoquinoline;1,8-naphthyridine;phthalazine;quinazoline;quinoline;quinoxaline;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline
CID 157079146
2,3-ditert-butyl-4H-chromene;3,4-ditert-butyl-2H-chromene;bis(3,4-ditert-butylcinnoline);4,5-ditert-butyl-2,3-dihydro-1H-indazole;bis(2,3-ditert-butylpyrido[2,3-b]pyrazine);6,7-ditert-butylpyrido[2,3-b]pyrazine;3,4-ditert-butylpyrido[3,2-c]pyridazine;bis(5,6-ditert-butylpyrido[2,3-c]pyridazine);5,6-ditert-butylpyrido[3,4-c]pyridazine;6,7-ditert-butylpyrido[3,2-c]pyridazine;7,8-ditert-butylpyrido[4,3-c]pyridazine;6,7-ditert-butylpyrido[3,2-d]pyrimidine;7,8-ditert-butylpyrido[3,2-d]pyrimidine;7,8-ditert-butylpyrido[4,3-d]pyrimidine;2,3-ditert-butylquinoxaline
CID 157085353
4H-1,3-benzodioxine;6,7-dihydro-5H-cyclopenta[b]pyridine;6,7-dihydro-5H-cyclopenta[c]pyridine;3,4-dihydro-1H-isochromene;ethane;isoquinoline;phthalazine;quinazoline;quinoline;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline
CID 157169914
7-Tert-butyl-1-methoxynaphthalene;6-tert-butyl-1-oxidoquinolin-1-ium;4-tert-butylquinoline;tridecakis(2,2-dimethylpropane);ethane;isoquinoline;1,5-naphthyridine;bis(1,6-naphthyridine);1,7-naphthyridine;1,8-naphthyridine;quinazoline;quinoline;quinoxaline
CID 157282671
3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;ethane;isoquinoline;4-methylpyridine;4-methylpyrimidine;2-methyl-1,3,5-triazine;5-methyl-1,2,4-triazine;quinazoline;quinoline;quinoxaline;5,6,7,8-tetrahydroquinoline
CID 157304572
3-[10-(4-Methoxyphenyl)anthracen-9-yl]isoquinoline;7-[10-(4-methoxyphenyl)anthracen-9-yl]-1,6-naphthyridine;2-[10-(4-methoxyphenyl)anthracen-9-yl]quinazoline;2-[10-(4-methoxyphenyl)anthracen-9-yl]quinoline;3-[10-(4-methoxyphenyl)anthracen-9-yl]quinoline;2-[10-(4-methoxyphenyl)anthracen-9-yl]quinoxaline
CID 157467870
3-(4,6-Dimethoxy-1,3,5-triazin-2-yl)-8-methyl-1,3-benzoxazin-3-ium-2-one;3-(4,6-dimethyl-1,3,5-triazin-2-yl)-8-methyl-1,3-benzoxazin-3-ium-2-one;3-isoquinolin-8-yl-8-methyl-1,3-benzoxazin-3-ium-2-one;8-methyl-3-pyridin-2-yl-1,3-benzoxazin-3-ium-2-one;8-methyl-3-pyridin-3-yl-1,3-benzoxazin-3-ium-2-one;8-methyl-3-pyridin-4-yl-1,3-benzoxazin-3-ium-2-one;8-methyl-3-pyrimidin-2-yl-1,3-benzoxazin-3-ium-2-one;8-methyl-3-pyrimidin-4-yl-1,3-benzoxazin-3-ium-2-one;8-methyl-3-quinolin-8-yl-1,3-benzoxazin-3-ium-2-one;8-methyl-3-(1,3,5-triazin-2-yl)-1,3-benzoxazin-3-ium-2-one
CID 157488221
4-Phenyl-2-[4-[4-(9-phenylxanthen-9-yl)phenyl]phenyl]quinazoline;3-phenyl-6-[4-(9-phenylxanthen-9-yl)phenyl]pyridazine;2-phenyl-8-[4-(9-phenylxanthen-9-yl)phenyl]quinoline;2-[4-[4-(9-phenylxanthen-9-yl)phenyl]phenyl]-1,10-phenanthroline
CID 157491166
3-tert-butyl-8-methyl-2H-1,3-benzoxazin-3-ium;3-cyclohexyl-8-methyl-2H-1,3-benzoxazin-3-ium;3,8-dimethyl-2H-1,3-benzoxazin-3-ium;3-(4,6-dimethyl-1,3,5-triazin-2-yl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-isoquinolin-8-yl-8-methyl-2H-1,3-benzoxazin-3-ium;3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-8-methyl-2H-1,3-benzoxazin-3-ium;8-methyl-3-propan-2-yl-2H-1,3-benzoxazin-3-ium;8-methyl-3-pyridin-4-yl-2H-1,3-benzoxazin-3-ium;8-methyl-3-pyrimidin-2-yl-2H-1,3-benzoxazin-3-ium;8-methyl-3-pyrimidin-4-yl-2H-1,3-benzoxazin-3-ium;8-methyl-3-quinolin-8-yl-2H-1,3-benzoxazin-3-ium;8-methyl-3-(1,3,5-triazin-2-yl)-2H-1,3-benzoxazin-3-ium
CID 157585478
9-[4-[3-(3-Isocyanophenyl)phenyl]phenyl]-9-phenylxanthene;3-phenyl-6-[3-[4-(9-phenylxanthen-9-yl)phenyl]phenyl]pyridazine;4-phenyl-2-[3-[4-(9-phenylxanthen-9-yl)phenyl]phenyl]quinazoline;2-[3-[4-(9-phenylxanthen-9-yl)phenyl]phenyl]-1,10-phenanthroline
CID 157706852

Frequently Asked Questions

What is the IUPAC name of 4H-1,3-benzodioxine;cinnoline;ethane;isoquinoline;1,8-naphthyridine;phthalazine;quinazoline;quinoline;quinoxaline;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline?
The IUPAC name of 4H-1,3-benzodioxine;cinnoline;ethane;isoquinoline;1,8-naphthyridine;phthalazine;quinazoline;quinoline;quinoxaline;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline (CID 158365260) is 4H-1,3-benzodioxine;cinnoline;ethane;isoquinoline;1,8-naphthyridine;phthalazine;quinazoline;quinoline;quinoxaline;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline.
What is the SMILES notation for 4H-1,3-benzodioxine;cinnoline;ethane;isoquinoline;1,8-naphthyridine;phthalazine;quinazoline;quinoline;quinoxaline;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline?
The canonical SMILES for 4H-1,3-benzodioxine;cinnoline;ethane;isoquinoline;1,8-naphthyridine;phthalazine;quinazoline;quinoline;quinoxaline;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1cc2c(cn1)CCCC2.c1ccc2c(c1)COCO2.c1ccc2cnccc2c1.c1ccc2cnncc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2ncncc2c1.c1ccc2nnccc2c1.c1cnc2c(c1)CCCC2.c1cnc2ncccc2c1.
What is the InChIKey of 4H-1,3-benzodioxine;cinnoline;ethane;isoquinoline;1,8-naphthyridine;phthalazine;quinazoline;quinoline;quinoxaline;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline?
The InChIKey is GTYMQPDZBSYIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N.C9H7N.C9H11N.C9H7N.5C8H6N2.C8H8O2.20C2H6/c2*1-2-6-9-8(4-1)5-3-7-10-9;2*1-2-4-9-7-10-6-5-8(9)3-1;1-3-7-4-2-6-10-8(7)9-5-1;1-2-4-8-7(3-1)5-9-6-10-8;1-2-4-8-6-10-9-5-7(8)3-1;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-7(3-1)5-6-9-10-8;1-2-4-8-7(3-1)5-9-6-10-8;20*1-2/h3,5,7H,1-2,4,6H2;1-7H;5-7H,1-4H2;1-7H;5*1-6H;1-4H,5-6H2;20*1-2H3.
What are the key properties of 4H-1,3-benzodioxine;cinnoline;ethane;isoquinoline;1,8-naphthyridine;phthalazine;quinazoline;quinoline;quinoxaline;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline?
4H-1,3-benzodioxine;cinnoline;ethane;isoquinoline;1,8-naphthyridine;phthalazine;quinazoline;quinoline;quinoxaline;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline has a molecular weight of 1913.01 g/mol, XLogP of 38.62, 0 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4H-1,3-benzodioxine;cinnoline;ethane;isoquinoline;1,8-naphthyridine;phthalazine;quinazoline;quinoline;quinoxaline;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline is sourced from PubChem (CID 158365260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).