4H-1,3-benzodioxine;2,3-dihydro-1,4-benzodioxine;ethane;isoquinoline;quinazoline;quinoline;quinoxaline;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline

C100H160N8O4 — CID 158010264

IUPAC4H-1,3-benzodioxine;2,3-dihydro-1,4-benzodioxine;ethane;isoquinoline;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.c1cc2c(cn1)CCCC2.c1ccc2c(c1)COCO2.c1ccc2c(c1)OCCO2.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2ncncc2c1.c1cnc2c(c1)CCCC2
InChIInChI=1S/C9H11N.C9H7N.C9H11N.C9H7N.2C8H6N2.2C8H8O2.16C2H6/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;1-2-4-8-7(3-1)5-9-6-10-8;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-7(3-1)5-9-6-10-8;1-2-4-8-7(3-1)9-5-6-10-8;16*1-2/h3,5,7H,1-2,4,6H2;1-7H;5-7H,1-4H2;1-7H;2*1-6H;2*1-4H,5-6H2;16*1-2H3
InChIKeyFEUJOJZKWCJHDT-UHFFFAOYSA-N
MW1538.43 g/mol
LogP31.08
Rot. Bonds

About 4H-1,3-benzodioxine;2,3-dihydro-1,4-benzodioxine;ethane;isoquinoline;quinazoline;quinoline;quinoxaline;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline

4H-1,3-benzodioxine;2,3-dihydro-1,4-benzodioxine;ethane;isoquinoline;quinazoline;quinoline;quinoxaline;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline (PubChem CID 158010264) has the molecular formula C100H160N8O4 and a molecular weight of 1538.43 g/mol. Its IUPAC name is 4H-1,3-benzodioxine;2,3-dihydro-1,4-benzodioxine;ethane;isoquinoline;quinazoline;quinoline;quinoxaline;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline.

Molecular Properties

Compound Name4H-1,3-benzodioxine;2,3-dihydro-1,4-benzodioxine;ethane;isoquinoline;quinazoline;quinoline;quinoxaline;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline
PubChem CID158010264
Molecular FormulaC100H160N8O4
Molecular Weight1538.43 g/mol
Exact Mass1537.26
IUPAC Name4H-1,3-benzodioxine;2,3-dihydro-1,4-benzodioxine;ethane;isoquinoline;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.c1cc2c(cn1)CCCC2.c1ccc2c(c1)COCO2.c1ccc2c(c1)OCCO2.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2ncncc2c1.c1cnc2c(c1)CCCC2
InChIInChI=1S/C9H11N.C9H7N.C9H11N.C9H7N.2C8H6N2.2C8H8O2.16C2H6/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;1-2-4-8-7(3-1)5-9-6-10-8;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-7(3-1)5-9-6-10-8;1-2-4-8-7(3-1)9-5-6-10-8;16*1-2/h3,5,7H,1-2,4,6H2;1-7H;5-7H,1-4H2;1-7H;2*1-6H;2*1-4H,5-6H2;16*1-2H3
InChIKeyFEUJOJZKWCJHDT-UHFFFAOYSA-N
XLogP31.08
TPSA140.04 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001538.43
LogP ≤ 531.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 4H-1,3-benzodioxine;2,3-dihydro-1,4-benzodioxine;ethane;isoquinoline;quinazoline;quinoline;quinoxaline;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline with MolForge

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Related Compounds

Anisole;1,3-benzodioxole;ethane;methoxymethane;heptakis(2-methylbutane);pentakis(2-methylpropylbenzene);methylsulfanylbenzene;naphthalene;pyridine;pyrimidine;quinazoline;quinoline;quinoxaline;1,1,1-trifluoroethane
CID 158668163
5-[3-methoxy-4-[2-[4-[4-(quinolin-3-ylamino)pyrimidin-2-yl]piperazin-1-yl]ethoxy]phenyl]-4-N-quinolin-3-ylpyrimidine-2,4-diamine
CID 22326801
5-[3-methoxy-4-[2-[4-[4-(quinolin-3-ylamino)pyrimidin-2-yl]piperazin-1-yl]ethoxy]phenyl]-2-N-quinolin-3-ylpyrimidine-2,4-diamine
CID 22326828
5-[3-methoxy-4-[2-[1-[4-(quinolin-3-ylamino)pyrimidin-2-yl]piperidin-4-yl]ethoxy]phenyl]-4-N-quinolin-3-ylpyrimidine-2,4-diamine
CID 69738171
N-[2-[4-[2-[4-(2-amino-4-quinolin-3-ylpyrimidin-5-yl)-2-methoxyphenoxy]ethyl]piperazin-1-yl]pyrimidin-4-yl]quinolin-3-amine;azane
CID 69741444
5-[3-methoxy-4-[2-[1-[4-(quinolin-3-ylamino)pyrimidin-2-yl]piperidin-4-yl]ethoxy]phenyl]-2-N-quinolin-3-ylpyrimidine-2,4-diamine
CID 69849657
2-[3-Dibenzo-p-dioxin-2-yl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,10-phenanthroline
CID 132030511
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-pyridin-3-ylpyrido[2,3-d]pyrimidin-4-amine;N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-pyridin-3-ylquinazolin-4-amine;ethane
CID 142524924
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
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
4H-1,3-benzodioxine;2,3-dihydro-1,4-benzodioxine;6,7-dihydro-5H-cyclopenta[b]pyridine;3,4-dihydro-1H-isochromene;ethane;quinazoline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline
CID 157220109
4H-1,3-benzodioxine;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-2H-chromene;3,4-dihydro-1H-isochromene;3,4-dihydro-1H-isothiochromene;3,4-dihydro-2H-thiochromene;ethane;isoquinoline;quinazoline;quinoline;1,2,3,4-tetrahydroisoquinoline;5,6,7,8-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline;5,6,7,8-tetrahydroquinoline
CID 157265863

Frequently Asked Questions

What is the IUPAC name of 4H-1,3-benzodioxine;2,3-dihydro-1,4-benzodioxine;ethane;isoquinoline;quinazoline;quinoline;quinoxaline;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline?
The IUPAC name of 4H-1,3-benzodioxine;2,3-dihydro-1,4-benzodioxine;ethane;isoquinoline;quinazoline;quinoline;quinoxaline;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline (CID 158010264) is 4H-1,3-benzodioxine;2,3-dihydro-1,4-benzodioxine;ethane;isoquinoline;quinazoline;quinoline;quinoxaline;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline.
What is the SMILES notation for 4H-1,3-benzodioxine;2,3-dihydro-1,4-benzodioxine;ethane;isoquinoline;quinazoline;quinoline;quinoxaline;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline?
The canonical SMILES for 4H-1,3-benzodioxine;2,3-dihydro-1,4-benzodioxine;ethane;isoquinoline;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.c1cc2c(cn1)CCCC2.c1ccc2c(c1)COCO2.c1ccc2c(c1)OCCO2.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2ncncc2c1.c1cnc2c(c1)CCCC2.
What is the InChIKey of 4H-1,3-benzodioxine;2,3-dihydro-1,4-benzodioxine;ethane;isoquinoline;quinazoline;quinoline;quinoxaline;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline?
The InChIKey is FEUJOJZKWCJHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N.C9H7N.C9H11N.C9H7N.2C8H6N2.2C8H8O2.16C2H6/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;1-2-4-8-7(3-1)5-9-6-10-8;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-7(3-1)5-9-6-10-8;1-2-4-8-7(3-1)9-5-6-10-8;16*1-2/h3,5,7H,1-2,4,6H2;1-7H;5-7H,1-4H2;1-7H;2*1-6H;2*1-4H,5-6H2;16*1-2H3.
What are the key properties of 4H-1,3-benzodioxine;2,3-dihydro-1,4-benzodioxine;ethane;isoquinoline;quinazoline;quinoline;quinoxaline;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline?
4H-1,3-benzodioxine;2,3-dihydro-1,4-benzodioxine;ethane;isoquinoline;quinazoline;quinoline;quinoxaline;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline has a molecular weight of 1538.43 g/mol, XLogP of 31.08, 0 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4H-1,3-benzodioxine;2,3-dihydro-1,4-benzodioxine;ethane;isoquinoline;quinazoline;quinoline;quinoxaline;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline is sourced from PubChem (CID 158010264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).