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

C25H21N7O2 — CID 44568291

IUPAC4-(furan-2-yl)-10-[2-[4-(4-methoxyphenyl)phenyl]ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
SMILESCOc1ccc(-c2ccc(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)cc2)cc1
InChIInChI=1S/C25H21N7O2/c1-33-19-10-8-18(9-11-19)17-6-4-16(5-7-17)12-13-31-23-20(15-27-31)24-28-22(21-3-2-14-34-21)30-32(24)25(26)29-23/h2-11,14-15H,12-13H2,1H3,(H2,26,29)
InChIKeyRDDAZCQWEKJYCD-UHFFFAOYSA-N
MW451.49 g/mol
LogP4.23
Rot. Bonds6

About 4-(furan-2-yl)-10-[2-[4-(4-methoxyphenyl)phenyl]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-(4-methoxyphenyl)phenyl]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 44568291) has the molecular formula C25H21N7O2 and a molecular weight of 451.49 g/mol. Its IUPAC name is 4-(furan-2-yl)-10-[2-[4-(4-methoxyphenyl)phenyl]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-(4-methoxyphenyl)phenyl]ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
PubChem CID44568291
Molecular FormulaC25H21N7O2
Molecular Weight451.49 g/mol
Exact Mass451.18
IUPAC Name4-(furan-2-yl)-10-[2-[4-(4-methoxyphenyl)phenyl]ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
SMILESCOc1ccc(-c2ccc(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)cc2)cc1
InChIInChI=1S/C25H21N7O2/c1-33-19-10-8-18(9-11-19)17-6-4-16(5-7-17)12-13-31-23-20(15-27-31)24-28-22(21-3-2-14-34-21)30-32(24)25(26)29-23/h2-11,14-15H,12-13H2,1H3,(H2,26,29)
InChIKeyRDDAZCQWEKJYCD-UHFFFAOYSA-N
XLogP4.23
TPSA109.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.49
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-(furan-2-yl)-10-[2-[4-(4-methoxyphenyl)phenyl]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-(4-methoxyphenyl)phenyl]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-(4-methoxyphenyl)phenyl]ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine (CID 44568291) is 4-(furan-2-yl)-10-[2-[4-(4-methoxyphenyl)phenyl]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-(4-methoxyphenyl)phenyl]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-(4-methoxyphenyl)phenyl]ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine is COc1ccc(-c2ccc(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)cc2)cc1.
What is the InChIKey of 4-(furan-2-yl)-10-[2-[4-(4-methoxyphenyl)phenyl]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 RDDAZCQWEKJYCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N7O2/c1-33-19-10-8-18(9-11-19)17-6-4-16(5-7-17)12-13-31-23-20(15-27-31)24-28-22(21-3-2-14-34-21)30-32(24)25(26)29-23/h2-11,14-15H,12-13H2,1H3,(H2,26,29).
What are the key properties of 4-(furan-2-yl)-10-[2-[4-(4-methoxyphenyl)phenyl]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-(4-methoxyphenyl)phenyl]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 451.49 g/mol, XLogP of 4.23, 6 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-(4-methoxyphenyl)phenyl]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 44568291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).