10-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine

C21H20N8O — CID 44560456

IUPAC10-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
SMILESNc1nc2c(cnn2CCN2CCc3ccccc3C2)c2nc(-c3ccco3)nn12
InChIInChI=1S/C21H20N8O/c22-21-25-19-16(20-24-18(26-29(20)21)17-6-3-11-30-17)12-23-28(19)10-9-27-8-7-14-4-1-2-5-15(14)13-27/h1-6,11-12H,7-10,13H2,(H2,22,25)
InChIKeyOTQDGXDYTSLVAQ-UHFFFAOYSA-N
MW400.45 g/mol
LogP2.37
Rot. Bonds4

About 10-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine

10-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine (PubChem CID 44560456) has the molecular formula C21H20N8O and a molecular weight of 400.45 g/mol. Its IUPAC name is 10-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine.

Molecular Properties

Compound Name10-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
PubChem CID44560456
Molecular FormulaC21H20N8O
Molecular Weight400.45 g/mol
Exact Mass400.18
IUPAC Name10-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
SMILESNc1nc2c(cnn2CCN2CCc3ccccc3C2)c2nc(-c3ccco3)nn12
InChIInChI=1S/C21H20N8O/c22-21-25-19-16(20-24-18(26-29(20)21)17-6-3-11-30-17)12-23-28(19)10-9-27-8-7-14-4-1-2-5-15(14)13-27/h1-6,11-12H,7-10,13H2,(H2,22,25)
InChIKeyOTQDGXDYTSLVAQ-UHFFFAOYSA-N
XLogP2.37
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 10-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine with MolForge

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Related Compounds

Preladenant
CID 10117987
2-(2-Furanyl)-7-(2-phenylethyl)-7H-pyrazolo(4,3-e)(1,2,4)triazolo(1,5-c)pyrimidin-5-amine
CID 176408
7H-pyrazolo(4,3-e)(1,2,4)triazolo(1,5-c)pyrimidin-5-amine, 2-(2-furanyl)-7-(3-(4-methoxyphenyl)propyl)-
CID 10668061
CID 9912318
CID 9912318
(11C)Sch 442416
CID 11794633
2-(2-Furanyl)-7-(3-phenylpropyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine
CID 9798914
9-Benzyl-5-((furan-2-ylmethyl)amino)-7,8,9,10-tetrahydro-[1,2,4]triazolo[3,4-a][2,7]naphthyridine-6-carbonitrile
CID 29111296
1-[4-(Furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-pyridin-4-ylurea;hydrochloride
CID 9887858
5-[[(4-Pyridyl)-amino]carbonyl]amino-8-methyl-2-(2-furyl)-pyrazolo[4,3-e]-1,2,4-triazolo[1,5-c]pyrimidine
CID 9887859
1-[4-(Furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-phenylurea
CID 9929470
8-(Furan-2-yl)-3-[2-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-[1,2,4]triazolo[5,1-f]purin-5-amine
CID 10203891
4-(Furan-2-yl)-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine
CID 10246959

Frequently Asked Questions

What is the IUPAC name of 10-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine?
The IUPAC name of 10-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine (CID 44560456) is 10-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine.
What is the SMILES notation for 10-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine?
The canonical SMILES for 10-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine is Nc1nc2c(cnn2CCN2CCc3ccccc3C2)c2nc(-c3ccco3)nn12.
What is the InChIKey of 10-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine?
The InChIKey is OTQDGXDYTSLVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N8O/c22-21-25-19-16(20-24-18(26-29(20)21)17-6-3-11-30-17)12-23-28(19)10-9-27-8-7-14-4-1-2-5-15(14)13-27/h1-6,11-12H,7-10,13H2,(H2,22,25).
What are the key properties of 10-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine?
10-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine has a molecular weight of 400.45 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine is sourced from PubChem (CID 44560456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).