N-[4-[4-(furan-2-yl)phenyl]-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-phenylacetamide

C32H25N7O2 — CID 56675202

IUPACN-[4-[4-(furan-2-yl)phenyl]-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccc(-c4ccco4)cc3)nn12
InChIInChI=1S/C32H25N7O2/c40-28(20-23-10-5-2-6-11-23)33-32-35-30-26(21-38(36-30)18-17-22-8-3-1-4-9-22)31-34-29(37-39(31)32)25-15-13-24(14-16-25)27-12-7-19-41-27/h1-16,19,21H,17-18,20H2,(H,33,35,36,40)
InChIKeyJLQOMAXINJOYLS-UHFFFAOYSA-N
MW539.60 g/mol
LogP5.82
Rot. Bonds8

About N-[4-[4-(furan-2-yl)phenyl]-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-phenylacetamide

N-[4-[4-(furan-2-yl)phenyl]-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-phenylacetamide (PubChem CID 56675202) has the molecular formula C32H25N7O2 and a molecular weight of 539.60 g/mol. Its IUPAC name is N-[4-[4-(furan-2-yl)phenyl]-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[4-[4-(furan-2-yl)phenyl]-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-phenylacetamide
PubChem CID56675202
Molecular FormulaC32H25N7O2
Molecular Weight539.60 g/mol
Exact Mass539.21
IUPAC NameN-[4-[4-(furan-2-yl)phenyl]-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccc(-c4ccco4)cc3)nn12
InChIInChI=1S/C32H25N7O2/c40-28(20-23-10-5-2-6-11-23)33-32-35-30-26(21-38(36-30)18-17-22-8-3-1-4-9-22)31-34-29(37-39(31)32)25-15-13-24(14-16-25)27-12-7-19-41-27/h1-16,19,21H,17-18,20H2,(H,33,35,36,40)
InChIKeyJLQOMAXINJOYLS-UHFFFAOYSA-N
XLogP5.82
TPSA103.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.60
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[4-[4-(furan-2-yl)phenyl]-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-phenylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(furan-2-yl)phenyl]-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-phenylacetamide?
The IUPAC name of N-[4-[4-(furan-2-yl)phenyl]-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-phenylacetamide (CID 56675202) is N-[4-[4-(furan-2-yl)phenyl]-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-phenylacetamide.
What is the SMILES notation for N-[4-[4-(furan-2-yl)phenyl]-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-phenylacetamide?
The canonical SMILES for N-[4-[4-(furan-2-yl)phenyl]-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-phenylacetamide is O=C(Cc1ccccc1)Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccc(-c4ccco4)cc3)nn12.
What is the InChIKey of N-[4-[4-(furan-2-yl)phenyl]-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-phenylacetamide?
The InChIKey is JLQOMAXINJOYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25N7O2/c40-28(20-23-10-5-2-6-11-23)33-32-35-30-26(21-38(36-30)18-17-22-8-3-1-4-9-22)31-34-29(37-39(31)32)25-15-13-24(14-16-25)27-12-7-19-41-27/h1-16,19,21H,17-18,20H2,(H,33,35,36,40).
What are the key properties of N-[4-[4-(furan-2-yl)phenyl]-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-phenylacetamide?
N-[4-[4-(furan-2-yl)phenyl]-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-phenylacetamide has a molecular weight of 539.60 g/mol, XLogP of 5.82, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(furan-2-yl)phenyl]-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-phenylacetamide is sourced from PubChem (CID 56675202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).