4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]-N-(2-aminophenyl)benzamide

C26H22N8O2 — CID 166633598

IUPAC4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]-N-(2-aminophenyl)benzamide
SMILESNc1ccccc1NC(=O)c1ccc(CCn2ccc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
InChIInChI=1S/C26H22N8O2/c27-19-4-1-2-5-20(19)29-25(35)17-9-7-16(8-10-17)11-13-33-14-12-18-23(33)31-26(28)34-24(18)30-22(32-34)21-6-3-15-36-21/h1-10,12,14-15H,11,13,27H2,(H2,28,31)(H,29,35)
InChIKeyGHOMFFHRIOBIKE-UHFFFAOYSA-N
MW478.52 g/mol
LogP4.00
Rot. Bonds6

About 4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]-N-(2-aminophenyl)benzamide

4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]-N-(2-aminophenyl)benzamide (PubChem CID 166633598) has the molecular formula C26H22N8O2 and a molecular weight of 478.52 g/mol. Its IUPAC name is 4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]-N-(2-aminophenyl)benzamide.

Molecular Properties

Compound Name4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]-N-(2-aminophenyl)benzamide
PubChem CID166633598
Molecular FormulaC26H22N8O2
Molecular Weight478.52 g/mol
Exact Mass478.19
IUPAC Name4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]-N-(2-aminophenyl)benzamide
SMILESNc1ccccc1NC(=O)c1ccc(CCn2ccc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
InChIInChI=1S/C26H22N8O2/c27-19-4-1-2-5-20(19)29-25(35)17-9-7-16(8-10-17)11-13-33-14-12-18-23(33)31-26(28)34-24(18)30-22(32-34)21-6-3-15-36-21/h1-10,12,14-15H,11,13,27H2,(H2,28,31)(H,29,35)
InChIKeyGHOMFFHRIOBIKE-UHFFFAOYSA-N
XLogP4.00
TPSA142.29 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.52
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]-N-(2-aminophenyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]-N-(2-aminophenyl)benzamide?
The IUPAC name of 4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]-N-(2-aminophenyl)benzamide (CID 166633598) is 4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]-N-(2-aminophenyl)benzamide.
What is the SMILES notation for 4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]-N-(2-aminophenyl)benzamide?
The canonical SMILES for 4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]-N-(2-aminophenyl)benzamide is Nc1ccccc1NC(=O)c1ccc(CCn2ccc3c2nc(N)n2nc(-c4ccco4)nc32)cc1.
What is the InChIKey of 4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]-N-(2-aminophenyl)benzamide?
The InChIKey is GHOMFFHRIOBIKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N8O2/c27-19-4-1-2-5-20(19)29-25(35)17-9-7-16(8-10-17)11-13-33-14-12-18-23(33)31-26(28)34-24(18)30-22(32-34)21-6-3-15-36-21/h1-10,12,14-15H,11,13,27H2,(H2,28,31)(H,29,35).
What are the key properties of 4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]-N-(2-aminophenyl)benzamide?
4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]-N-(2-aminophenyl)benzamide has a molecular weight of 478.52 g/mol, XLogP of 4.00, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]-N-(2-aminophenyl)benzamide is sourced from PubChem (CID 166633598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).