4a,8a-dihydroisoquinoline;4a,8a-dihydroquinoline;1,3-benzodioxole;deuterium monohydride;2,3-dihydro-1H-indene;3,4-dihydro-2H-pyrido[1,2-a]pyrimidine;bis(1H-indazole);isoquinoline;methane;naphthalene;quinoline;1,2,3,4-tetrahydronaphthalene

C105H156N10O2 — CID 167647873

IUPAC4a,8a-dihydroisoquinoline;4a,8a-dihydroquinoline;1,3-benzodioxole;deuterium monohydride;2,3-dihydro-1H-indene;3,4-dihydro-2H-pyrido[1,2-a]pyrimidine;bis(1H-indazole);isoquinoline;methane;naphthalene;quinoline;1,2,3,4-tetrahydronaphthalene
SMILESC.C.C.C.C.C.C.C.C.C.C.C1=CC2=NCCCN2C=C1.C1=CC2C=CC=NC2C=C1.C1=CC2C=CN=CC2C=C1.[H][2H].[H][2H].[H][2H].[H][2H].[H][2H].[H][2H].[H][2H].[H][2H].[H][2H].[H][2H].[H][2H].c1ccc2[nH]ncc2c1.c1ccc2[nH]ncc2c1.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCCC2.c1ccc2c(c1)OCO2.c1ccc2ccccc2c1.c1ccc2cnccc2c1.c1ccc2ncccc2c1
InChIInChI=1S/C10H12.C10H8.C9H9N.C9H7N.C9H9N.C9H7N.C9H10.C8H10N2.2C7H6N2.C7H6O2.11CH4.11H2/c2*1-2-6-10-8-4-3-7-9(10)5-1;2*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;1-2-5-9-7-3-6-8(9)4-1;1-2-6-10-7-3-5-9-8(10)4-1;2*1-2-4-7-6(3-1)5-8-9-7;1-2-4-7-6(3-1)8-5-9-7;;;;;;;;;;;;;;;;;;;;;;/h1-2,5-6H,3-4,7-8H2;1-8H;1-9H;1-7H;1-9H;1-7H;1-2,4-5H,3,6-7H2;1-2,4,6H,3,5,7H2;2*1-5H,(H,8,9);1-4H,5H2;11*1H4;11*1H/i;;;;;;;;;;;;;;;;;;;;;;11*1+1
InChIKeyQDIGIRDYJBPGDL-DMIXEULGSA-N
MW1601.54 g/mol
LogP31.15
Rot. Bonds

About 4a,8a-dihydroisoquinoline;4a,8a-dihydroquinoline;1,3-benzodioxole;deuterium monohydride;2,3-dihydro-1H-indene;3,4-dihydro-2H-pyrido[1,2-a]pyrimidine;bis(1H-indazole);isoquinoline;methane;naphthalene;quinoline;1,2,3,4-tetrahydronaphthalene

4a,8a-dihydroisoquinoline;4a,8a-dihydroquinoline;1,3-benzodioxole;deuterium monohydride;2,3-dihydro-1H-indene;3,4-dihydro-2H-pyrido[1,2-a]pyrimidine;bis(1H-indazole);isoquinoline;methane;naphthalene;quinoline;1,2,3,4-tetrahydronaphthalene (PubChem CID 167647873) has the molecular formula C105H156N10O2 and a molecular weight of 1601.54 g/mol. Its IUPAC name is 4a,8a-dihydroisoquinoline;4a,8a-dihydroquinoline;1,3-benzodioxole;deuterium monohydride;2,3-dihydro-1H-indene;3,4-dihydro-2H-pyrido[1,2-a]pyrimidine;bis(1H-indazole);isoquinoline;methane;naphthalene;quinoline;1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name4a,8a-dihydroisoquinoline;4a,8a-dihydroquinoline;1,3-benzodioxole;deuterium monohydride;2,3-dihydro-1H-indene;3,4-dihydro-2H-pyrido[1,2-a]pyrimidine;bis(1H-indazole);isoquinoline;methane;naphthalene;quinoline;1,2,3,4-tetrahydronaphthalene
PubChem CID167647873
Molecular FormulaC105H156N10O2
Molecular Weight1601.54 g/mol
Exact Mass1600.31
IUPAC Name4a,8a-dihydroisoquinoline;4a,8a-dihydroquinoline;1,3-benzodioxole;deuterium monohydride;2,3-dihydro-1H-indene;3,4-dihydro-2H-pyrido[1,2-a]pyrimidine;bis(1H-indazole);isoquinoline;methane;naphthalene;quinoline;1,2,3,4-tetrahydronaphthalene
SMILESC.C.C.C.C.C.C.C.C.C.C.C1=CC2=NCCCN2C=C1.C1=CC2C=CC=NC2C=C1.C1=CC2C=CN=CC2C=C1.[H][2H].[H][2H].[H][2H].[H][2H].[H][2H].[H][2H].[H][2H].[H][2H].[H][2H].[H][2H].[H][2H].c1ccc2[nH]ncc2c1.c1ccc2[nH]ncc2c1.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCCC2.c1ccc2c(c1)OCO2.c1ccc2ccccc2c1.c1ccc2cnccc2c1.c1ccc2ncccc2c1
InChIInChI=1S/C10H12.C10H8.C9H9N.C9H7N.C9H9N.C9H7N.C9H10.C8H10N2.2C7H6N2.C7H6O2.11CH4.11H2/c2*1-2-6-10-8-4-3-7-9(10)5-1;2*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;1-2-5-9-7-3-6-8(9)4-1;1-2-6-10-7-3-5-9-8(10)4-1;2*1-2-4-7-6(3-1)5-8-9-7;1-2-4-7-6(3-1)8-5-9-7;;;;;;;;;;;;;;;;;;;;;;/h1-2,5-6H,3-4,7-8H2;1-8H;1-9H;1-7H;1-9H;1-7H;1-2,4-5H,3,6-7H2;1-2,4,6H,3,5,7H2;2*1-5H,(H,8,9);1-4H,5H2;11*1H4;11*1H/i;;;;;;;;;;;;;;;;;;;;;;11*1+1
InChIKeyQDIGIRDYJBPGDL-DMIXEULGSA-N
XLogP31.15
TPSA141.92 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms117
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001601.54
LogP ≤ 531.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 4a,8a-dihydroisoquinoline;4a,8a-dihydroquinoline;1,3-benzodioxole;deuterium monohydride;2,3-dihydro-1H-indene;3,4-dihydro-2H-pyrido[1,2-a]pyrimidine;bis(1H-indazole);isoquinoline;methane;naphthalene;quinoline;1,2,3,4-tetrahydronaphthalene with MolForge

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Related Compounds

1,3-benzodioxole;cumene;ethane;1H-indazole;hexakis(2-methylpropane);1,2,4-oxadiazole;oxolane;propan-2-ylcyclohexane;1-propan-2-ylnaphthalene;pyridine;pyrimidine
CID 157180036
5-tert-butyl-1,3-benzodioxole;6-tert-butyl-1H-indazole;bis(5-tert-butyl-1H-indene);6-tert-butyl-1H-indole;7-tert-butyl-1H-indole;5-tert-butyl-1H-isoindole;2-tert-butylquinoline;8-tert-butylquinoline;5-tert-butyl-1,2,3,4-tetrahydronaphthalene
CID 157892654
5-tert-butyl-1,3-benzodioxole;6-tert-butyl-1H-indazole;4-tert-butyl-1H-indene;5-tert-butyl-1H-indene;6-tert-butyl-1H-indole;7-tert-butyl-1H-indole;2-tert-butylquinoline;8-tert-butylquinoline
CID 158045988
5-tert-butyl-1,3-benzodioxole;5-tert-butyl-1H-indazole;6-tert-butyl-1H-indazole;4-tert-butyl-1H-indole;5-tert-butyl-1H-indole;6-tert-butyl-1H-indole;7-tert-butyl-1H-indole;2-tert-butylquinoline;8-tert-butylquinoline;5-tert-butyl-1,2,3,4-tetrahydronaphthalene
CID 158253885
5-tert-butyl-1,3-benzodioxole;6-tert-butyl-1H-indazole;4-tert-butyl-1H-indene;5-tert-butyl-1H-indene;6-tert-butyl-1H-indole;7-tert-butyl-1H-indole;4-tert-butyl-1H-isoindole;2-tert-butylquinoline;8-tert-butylquinoline;5-tert-butyl-1,2,3,4-tetrahydronaphthalene
CID 158407732
5-methyl-1,3-benzodioxole;1-methylnaphthalene;2-methylnaphthalene;5-methyl-1H-pyrazole;3-methylpyridazine;2-methylpyridine;3-methylpyridine;2-methyl-3H-pyrrole;4-methyl-2H-pyrrole;toluene
CID 158435401
5-tert-butyl-1,3-benzodioxole;4-tert-butyl-1H-indene;6-tert-butyl-1H-indole;7-tert-butyl-1H-indole;2-tert-butylquinoline;8-tert-butylquinoline;6-propan-2-yl-1H-indazole;5-propan-2-yl-1H-indene
CID 158532637
Benzene;2,3-dihydro-1,4-benzodioxine;ethane;bis(1-methylindazole);hexakis(2-methylpropane);1-methylpyrazole;1-propan-2-ylpyrrole;pyridine;quinoline
CID 158533329
1,3-benzodioxole;cumene;ethane;1H-indazole;methane;pentakis(2-methylpropane);1,2,4-oxadiazole;oxolane;propan-2-ylcyclohexane;1-propan-2-ylnaphthalene;2-propan-2-ylpyridine;pyrimidine
CID 158751397
1H-benzimidazole;4H-1,3-benzodioxine;1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;ethane;1H-indazole;methane;naphthalene;pyridine;quinoline;1,2,3,4-tetrahydronaphthalene
CID 158881838
5-tert-butyl-1,3-benzodioxole;6-tert-butyl-1H-indazole;bis(5-tert-butyl-1H-indene);6-tert-butyl-1H-indole;7-tert-butyl-1H-indole;5-tert-butyl-1H-isoindole;2-tert-butylquinoline;8-tert-butylquinoline
CID 159121503
5-tert-butyl-1,3-benzodioxole;6-tert-butyl-1H-indazole;4-tert-butyl-1H-indene;5-tert-butyl-1H-indene;6-tert-butyl-1H-indole;2-tert-butylquinoline;8-tert-butylquinoline
CID 159185490

Frequently Asked Questions

What is the IUPAC name of 4a,8a-dihydroisoquinoline;4a,8a-dihydroquinoline;1,3-benzodioxole;deuterium monohydride;2,3-dihydro-1H-indene;3,4-dihydro-2H-pyrido[1,2-a]pyrimidine;bis(1H-indazole);isoquinoline;methane;naphthalene;quinoline;1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 4a,8a-dihydroisoquinoline;4a,8a-dihydroquinoline;1,3-benzodioxole;deuterium monohydride;2,3-dihydro-1H-indene;3,4-dihydro-2H-pyrido[1,2-a]pyrimidine;bis(1H-indazole);isoquinoline;methane;naphthalene;quinoline;1,2,3,4-tetrahydronaphthalene (CID 167647873) is 4a,8a-dihydroisoquinoline;4a,8a-dihydroquinoline;1,3-benzodioxole;deuterium monohydride;2,3-dihydro-1H-indene;3,4-dihydro-2H-pyrido[1,2-a]pyrimidine;bis(1H-indazole);isoquinoline;methane;naphthalene;quinoline;1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 4a,8a-dihydroisoquinoline;4a,8a-dihydroquinoline;1,3-benzodioxole;deuterium monohydride;2,3-dihydro-1H-indene;3,4-dihydro-2H-pyrido[1,2-a]pyrimidine;bis(1H-indazole);isoquinoline;methane;naphthalene;quinoline;1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 4a,8a-dihydroisoquinoline;4a,8a-dihydroquinoline;1,3-benzodioxole;deuterium monohydride;2,3-dihydro-1H-indene;3,4-dihydro-2H-pyrido[1,2-a]pyrimidine;bis(1H-indazole);isoquinoline;methane;naphthalene;quinoline;1,2,3,4-tetrahydronaphthalene is C.C.C.C.C.C.C.C.C.C.C.C1=CC2=NCCCN2C=C1.C1=CC2C=CC=NC2C=C1.C1=CC2C=CN=CC2C=C1.[H][2H].[H][2H].[H][2H].[H][2H].[H][2H].[H][2H].[H][2H].[H][2H].[H][2H].[H][2H].[H][2H].c1ccc2[nH]ncc2c1.c1ccc2[nH]ncc2c1.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCCC2.c1ccc2c(c1)OCO2.c1ccc2ccccc2c1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.
What is the InChIKey of 4a,8a-dihydroisoquinoline;4a,8a-dihydroquinoline;1,3-benzodioxole;deuterium monohydride;2,3-dihydro-1H-indene;3,4-dihydro-2H-pyrido[1,2-a]pyrimidine;bis(1H-indazole);isoquinoline;methane;naphthalene;quinoline;1,2,3,4-tetrahydronaphthalene?
The InChIKey is QDIGIRDYJBPGDL-DMIXEULGSA-N. The full InChI is InChI=1S/C10H12.C10H8.C9H9N.C9H7N.C9H9N.C9H7N.C9H10.C8H10N2.2C7H6N2.C7H6O2.11CH4.11H2/c2*1-2-6-10-8-4-3-7-9(10)5-1;2*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;1-2-5-9-7-3-6-8(9)4-1;1-2-6-10-7-3-5-9-8(10)4-1;2*1-2-4-7-6(3-1)5-8-9-7;1-2-4-7-6(3-1)8-5-9-7;;;;;;;;;;;;;;;;;;;;;;/h1-2,5-6H,3-4,7-8H2;1-8H;1-9H;1-7H;1-9H;1-7H;1-2,4-5H,3,6-7H2;1-2,4,6H,3,5,7H2;2*1-5H,(H,8,9);1-4H,5H2;11*1H4;11*1H/i;;;;;;;;;;;;;;;;;;;;;;11*1+1.
What are the key properties of 4a,8a-dihydroisoquinoline;4a,8a-dihydroquinoline;1,3-benzodioxole;deuterium monohydride;2,3-dihydro-1H-indene;3,4-dihydro-2H-pyrido[1,2-a]pyrimidine;bis(1H-indazole);isoquinoline;methane;naphthalene;quinoline;1,2,3,4-tetrahydronaphthalene?
4a,8a-dihydroisoquinoline;4a,8a-dihydroquinoline;1,3-benzodioxole;deuterium monohydride;2,3-dihydro-1H-indene;3,4-dihydro-2H-pyrido[1,2-a]pyrimidine;bis(1H-indazole);isoquinoline;methane;naphthalene;quinoline;1,2,3,4-tetrahydronaphthalene has a molecular weight of 1601.54 g/mol, XLogP of 31.15, 0 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4a,8a-dihydroisoquinoline;4a,8a-dihydroquinoline;1,3-benzodioxole;deuterium monohydride;2,3-dihydro-1H-indene;3,4-dihydro-2H-pyrido[1,2-a]pyrimidine;bis(1H-indazole);isoquinoline;methane;naphthalene;quinoline;1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 167647873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).