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

C23H18N8O — CID 21363898

IUPAC4-(furan-2-yl)-10-[2-(4-pyridin-3-ylphenyl)ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
SMILESNc1nc2c(cnn2CCc2ccc(-c3cccnc3)cc2)c2nc(-c3ccco3)nn12
InChIInChI=1S/C23H18N8O/c24-23-28-21-18(22-27-20(29-31(22)23)19-4-2-12-32-19)14-26-30(21)11-9-15-5-7-16(8-6-15)17-3-1-10-25-13-17/h1-8,10,12-14H,9,11H2,(H2,24,28)
InChIKeyZJQSURJYBMOICS-UHFFFAOYSA-N
MW422.45 g/mol
LogP3.62
Rot. Bonds5

About 4-(furan-2-yl)-10-[2-(4-pyridin-3-ylphenyl)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-pyridin-3-ylphenyl)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 21363898) has the molecular formula C23H18N8O and a molecular weight of 422.45 g/mol. Its IUPAC name is 4-(furan-2-yl)-10-[2-(4-pyridin-3-ylphenyl)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-pyridin-3-ylphenyl)ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
PubChem CID21363898
Molecular FormulaC23H18N8O
Molecular Weight422.45 g/mol
Exact Mass422.16
IUPAC Name4-(furan-2-yl)-10-[2-(4-pyridin-3-ylphenyl)ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
SMILESNc1nc2c(cnn2CCc2ccc(-c3cccnc3)cc2)c2nc(-c3ccco3)nn12
InChIInChI=1S/C23H18N8O/c24-23-28-21-18(22-27-20(29-31(22)23)19-4-2-12-32-19)14-26-30(21)11-9-15-5-7-16(8-6-15)17-3-1-10-25-13-17/h1-8,10,12-14H,9,11H2,(H2,24,28)
InChIKeyZJQSURJYBMOICS-UHFFFAOYSA-N
XLogP3.62
TPSA112.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-(furan-2-yl)-10-[2-(4-pyridin-3-ylphenyl)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-(4-pyridin-3-ylphenyl)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-pyridin-3-ylphenyl)ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine (CID 21363898) is 4-(furan-2-yl)-10-[2-(4-pyridin-3-ylphenyl)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-pyridin-3-ylphenyl)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-pyridin-3-ylphenyl)ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine is Nc1nc2c(cnn2CCc2ccc(-c3cccnc3)cc2)c2nc(-c3ccco3)nn12.
What is the InChIKey of 4-(furan-2-yl)-10-[2-(4-pyridin-3-ylphenyl)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 ZJQSURJYBMOICS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N8O/c24-23-28-21-18(22-27-20(29-31(22)23)19-4-2-12-32-19)14-26-30(21)11-9-15-5-7-16(8-6-15)17-3-1-10-25-13-17/h1-8,10,12-14H,9,11H2,(H2,24,28).
What are the key properties of 4-(furan-2-yl)-10-[2-(4-pyridin-3-ylphenyl)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-pyridin-3-ylphenyl)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 422.45 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-2-yl)-10-[2-(4-pyridin-3-ylphenyl)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 21363898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).