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

C24H20N8O2 — CID 44568315

IUPAC4-(furan-2-yl)-10-[2-[4-(6-methoxy-3-pyridinyl)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)cn1
InChIInChI=1S/C24H20N8O2/c1-33-20-9-8-17(13-26-20)16-6-4-15(5-7-16)10-11-31-22-18(14-27-31)23-28-21(19-3-2-12-34-19)30-32(23)24(25)29-22/h2-9,12-14H,10-11H2,1H3,(H2,25,29)
InChIKeyPWHABXXQGDCLMN-UHFFFAOYSA-N
MW452.48 g/mol
LogP3.63
Rot. Bonds6

About 4-(furan-2-yl)-10-[2-[4-(6-methoxy-3-pyridinyl)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-(6-methoxy-3-pyridinyl)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 44568315) has the molecular formula C24H20N8O2 and a molecular weight of 452.48 g/mol. Its IUPAC name is 4-(furan-2-yl)-10-[2-[4-(6-methoxy-3-pyridinyl)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-(6-methoxy-3-pyridinyl)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 CID44568315
Molecular FormulaC24H20N8O2
Molecular Weight452.48 g/mol
Exact Mass452.17
IUPAC Name4-(furan-2-yl)-10-[2-[4-(6-methoxy-3-pyridinyl)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)cn1
InChIInChI=1S/C24H20N8O2/c1-33-20-9-8-17(13-26-20)16-6-4-15(5-7-16)10-11-31-22-18(14-27-31)23-28-21(19-3-2-12-34-19)30-32(23)24(25)29-22/h2-9,12-14H,10-11H2,1H3,(H2,25,29)
InChIKeyPWHABXXQGDCLMN-UHFFFAOYSA-N
XLogP3.63
TPSA122.18 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.48
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 4-(furan-2-yl)-10-[2-[4-(6-methoxy-3-pyridinyl)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-(6-methoxy-3-pyridinyl)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-(6-methoxy-3-pyridinyl)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 44568315) is 4-(furan-2-yl)-10-[2-[4-(6-methoxy-3-pyridinyl)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-(6-methoxy-3-pyridinyl)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-(6-methoxy-3-pyridinyl)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)cn1.
What is the InChIKey of 4-(furan-2-yl)-10-[2-[4-(6-methoxy-3-pyridinyl)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 PWHABXXQGDCLMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N8O2/c1-33-20-9-8-17(13-26-20)16-6-4-15(5-7-16)10-11-31-22-18(14-27-31)23-28-21(19-3-2-12-34-19)30-32(23)24(25)29-22/h2-9,12-14H,10-11H2,1H3,(H2,25,29).
What are the key properties of 4-(furan-2-yl)-10-[2-[4-(6-methoxy-3-pyridinyl)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-(6-methoxy-3-pyridinyl)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 452.48 g/mol, XLogP of 3.63, 6 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-(6-methoxy-3-pyridinyl)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 44568315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).