4-(furan-2-yl)-10-[2-(5-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 10287801

IUPAC4-(furan-2-yl)-10-[2-(5-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
SMILESCOc1ccc2c(c1)CN(CCn1ncc3c1nc(N)n1nc(-c4ccco4)nc31)C2
InChIInChI=1S/C21H20N8O2/c1-30-15-5-4-13-11-27(12-14(13)9-15)6-7-28-19-16(10-23-28)20-24-18(17-3-2-8-31-17)26-29(20)21(22)25-19/h2-5,8-10H,6-7,11-12H2,1H3,(H2,22,25)
InChIKeyCMGVRLPXTCGYEI-UHFFFAOYSA-N
MW416.45 g/mol
LogP2.34
Rot. Bonds5

About 4-(furan-2-yl)-10-[2-(5-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-(5-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 10287801) has the molecular formula C21H20N8O2 and a molecular weight of 416.45 g/mol. Its IUPAC name is 4-(furan-2-yl)-10-[2-(5-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-(5-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 CID10287801
Molecular FormulaC21H20N8O2
Molecular Weight416.45 g/mol
Exact Mass416.17
IUPAC Name4-(furan-2-yl)-10-[2-(5-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
SMILESCOc1ccc2c(c1)CN(CCn1ncc3c1nc(N)n1nc(-c4ccco4)nc31)C2
InChIInChI=1S/C21H20N8O2/c1-30-15-5-4-13-11-27(12-14(13)9-15)6-7-28-19-16(10-23-28)20-24-18(17-3-2-8-31-17)26-29(20)21(22)25-19/h2-5,8-10H,6-7,11-12H2,1H3,(H2,22,25)
InChIKeyCMGVRLPXTCGYEI-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-(5-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

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Frequently Asked Questions

What is the IUPAC name of 4-(furan-2-yl)-10-[2-(5-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-(5-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 10287801) is 4-(furan-2-yl)-10-[2-(5-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-(5-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-(5-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 COc1ccc2c(c1)CN(CCn1ncc3c1nc(N)n1nc(-c4ccco4)nc31)C2.
What is the InChIKey of 4-(furan-2-yl)-10-[2-(5-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 CMGVRLPXTCGYEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N8O2/c1-30-15-5-4-13-11-27(12-14(13)9-15)6-7-28-19-16(10-23-28)20-24-18(17-3-2-8-31-17)26-29(20)21(22)25-19/h2-5,8-10H,6-7,11-12H2,1H3,(H2,22,25).
What are the key properties of 4-(furan-2-yl)-10-[2-(5-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-(5-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-(5-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 10287801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).