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

C21H20N8O2 — CID 10173234

IUPAC4-(furan-2-yl)-10-[2-(4-methoxy-1,3-dihydroisoindol-2-yl)ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
SMILESCOc1cccc2c1CN(CCn1ncc3c1nc(N)n1nc(-c4ccco4)nc31)C2
InChIInChI=1S/C21H20N8O2/c1-30-16-5-2-4-13-11-27(12-15(13)16)7-8-28-19-14(10-23-28)20-24-18(17-6-3-9-31-17)26-29(20)21(22)25-19/h2-6,9-10H,7-8,11-12H2,1H3,(H2,22,25)
InChIKeyXFWXNSGRFYLZFS-UHFFFAOYSA-N
MW416.45 g/mol
LogP2.34
Rot. Bonds5

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

4-(furan-2-yl)-10-[2-(4-methoxy-1,3-dihydroisoindol-2-yl)ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine (PubChem CID 10173234) has the molecular formula C21H20N8O2 and a molecular weight of 416.45 g/mol. Its IUPAC name is 4-(furan-2-yl)-10-[2-(4-methoxy-1,3-dihydroisoindol-2-yl)ethyl]-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 Name4-(furan-2-yl)-10-[2-(4-methoxy-1,3-dihydroisoindol-2-yl)ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
PubChem CID10173234
Molecular FormulaC21H20N8O2
Molecular Weight416.45 g/mol
Exact Mass416.17
IUPAC Name4-(furan-2-yl)-10-[2-(4-methoxy-1,3-dihydroisoindol-2-yl)ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
SMILESCOc1cccc2c1CN(CCn1ncc3c1nc(N)n1nc(-c4ccco4)nc31)C2
InChIInChI=1S/C21H20N8O2/c1-30-16-5-2-4-13-11-27(12-15(13)16)7-8-28-19-14(10-23-28)20-24-18(17-6-3-9-31-17)26-29(20)21(22)25-19/h2-6,9-10H,7-8,11-12H2,1H3,(H2,22,25)
InChIKeyXFWXNSGRFYLZFS-UHFFFAOYSA-N
XLogP2.34
TPSA112.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
Mre 3008-F20
CID 5310960
(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
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-(4-methoxyphenyl)urea
CID 9801343
5-[[(4-Methoxyphenyl)amino]carbonyl]amino-8-ethyl-2-(2-furyl)-pyrazolo[4,3-e]1,2,4-triazolo[1,5-c]pyrimidine
CID 9953799
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
4-(Furan-2-yl)-10-[2-(7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
CID 10310635
Desmethyl SCH 442416
CID 10362099

Frequently Asked Questions

What is the IUPAC name of 4-(furan-2-yl)-10-[2-(4-methoxy-1,3-dihydroisoindol-2-yl)ethyl]-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 4-(furan-2-yl)-10-[2-(4-methoxy-1,3-dihydroisoindol-2-yl)ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine (CID 10173234) is 4-(furan-2-yl)-10-[2-(4-methoxy-1,3-dihydroisoindol-2-yl)ethyl]-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 4-(furan-2-yl)-10-[2-(4-methoxy-1,3-dihydroisoindol-2-yl)ethyl]-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 4-(furan-2-yl)-10-[2-(4-methoxy-1,3-dihydroisoindol-2-yl)ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine is COc1cccc2c1CN(CCn1ncc3c1nc(N)n1nc(-c4ccco4)nc31)C2.
What is the InChIKey of 4-(furan-2-yl)-10-[2-(4-methoxy-1,3-dihydroisoindol-2-yl)ethyl]-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 XFWXNSGRFYLZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N8O2/c1-30-16-5-2-4-13-11-27(12-15(13)16)7-8-28-19-14(10-23-28)20-24-18(17-6-3-9-31-17)26-29(20)21(22)25-19/h2-6,9-10H,7-8,11-12H2,1H3,(H2,22,25).
What are the key properties of 4-(furan-2-yl)-10-[2-(4-methoxy-1,3-dihydroisoindol-2-yl)ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine?
4-(furan-2-yl)-10-[2-(4-methoxy-1,3-dihydroisoindol-2-yl)ethyl]-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 416.45 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-2-yl)-10-[2-(4-methoxy-1,3-dihydroisoindol-2-yl)ethyl]-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 10173234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).