4-(furan-2-yl)-10-[3-(4-(111C)methoxyphenyl)propyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine

C20H19N7O2 — CID 11794633

IUPAC4-(furan-2-yl)-10-[3-(4-(111C)methoxyphenyl)propyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
SMILES[11CH3]Oc1ccc(CCCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
InChIInChI=1S/C20H19N7O2/c1-28-14-8-6-13(7-9-14)4-2-10-26-18-15(12-22-26)19-23-17(16-5-3-11-29-16)25-27(19)20(21)24-18/h3,5-9,11-12H,2,4,10H2,1H3,(H2,21,24)/i1-1
InChIKeyAEULVFLPCJOBCE-BJUDXGSMSA-N
MW388.42 g/mol
LogP2.96
Rot. Bonds6

About 4-(furan-2-yl)-10-[3-(4-(111C)methoxyphenyl)propyl]-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-[3-(4-(111C)methoxyphenyl)propyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine (PubChem CID 11794633) has the molecular formula C20H19N7O2 and a molecular weight of 388.42 g/mol. Its IUPAC name is 4-(furan-2-yl)-10-[3-(4-(111C)methoxyphenyl)propyl]-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-[3-(4-(111C)methoxyphenyl)propyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
PubChem CID11794633
Molecular FormulaC20H19N7O2
Molecular Weight388.42 g/mol
Exact Mass388.17
IUPAC Name4-(furan-2-yl)-10-[3-(4-(111C)methoxyphenyl)propyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
SMILES[11CH3]Oc1ccc(CCCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
InChIInChI=1S/C20H19N7O2/c1-28-14-8-6-13(7-9-14)4-2-10-26-18-15(12-22-26)19-23-17(16-5-3-11-29-16)25-27(19)20(21)24-18/h3,5-9,11-12H,2,4,10H2,1H3,(H2,21,24)/i1-1
InChIKeyAEULVFLPCJOBCE-BJUDXGSMSA-N
XLogP2.96
TPSA109.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-(furan-2-yl)-10-[3-(4-(111C)methoxyphenyl)propyl]-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-[3-(4-(111C)methoxyphenyl)propyl]-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-[3-(4-(111C)methoxyphenyl)propyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine (CID 11794633) is 4-(furan-2-yl)-10-[3-(4-(111C)methoxyphenyl)propyl]-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-[3-(4-(111C)methoxyphenyl)propyl]-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-[3-(4-(111C)methoxyphenyl)propyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine is [11CH3]Oc1ccc(CCCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1.
What is the InChIKey of 4-(furan-2-yl)-10-[3-(4-(111C)methoxyphenyl)propyl]-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 AEULVFLPCJOBCE-BJUDXGSMSA-N. The full InChI is InChI=1S/C20H19N7O2/c1-28-14-8-6-13(7-9-14)4-2-10-26-18-15(12-22-26)19-23-17(16-5-3-11-29-16)25-27(19)20(21)24-18/h3,5-9,11-12H,2,4,10H2,1H3,(H2,21,24)/i1-1.
What are the key properties of 4-(furan-2-yl)-10-[3-(4-(111C)methoxyphenyl)propyl]-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-[3-(4-(111C)methoxyphenyl)propyl]-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 388.42 g/mol, XLogP of 2.96, 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-[3-(4-(111C)methoxyphenyl)propyl]-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 11794633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).