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

C25H21N9O2 — CID 163196437

IUPAC4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]-N-(2-aminophenyl)benzamide
SMILESNc1ccccc1NC(=O)c1ccc(CCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
InChIInChI=1S/C25H21N9O2/c26-18-4-1-2-5-19(18)29-24(35)16-9-7-15(8-10-16)11-12-33-22-17(14-28-33)23-30-21(20-6-3-13-36-20)32-34(23)25(27)31-22/h1-10,13-14H,11-12,26H2,(H2,27,31)(H,29,35)
InChIKeyDZRIVOQHNGLBGP-UHFFFAOYSA-N
MW479.50 g/mol
LogP3.39
Rot. Bonds6

About 4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[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)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]-N-(2-aminophenyl)benzamide (PubChem CID 163196437) has the molecular formula C25H21N9O2 and a molecular weight of 479.50 g/mol. Its IUPAC name is 4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[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)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]-N-(2-aminophenyl)benzamide
PubChem CID163196437
Molecular FormulaC25H21N9O2
Molecular Weight479.50 g/mol
Exact Mass479.18
IUPAC Name4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]-N-(2-aminophenyl)benzamide
SMILESNc1ccccc1NC(=O)c1ccc(CCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
InChIInChI=1S/C25H21N9O2/c26-18-4-1-2-5-19(18)29-24(35)16-9-7-15(8-10-16)11-12-33-22-17(14-28-33)23-30-21(20-6-3-13-36-20)32-34(23)25(27)31-22/h1-10,13-14H,11-12,26H2,(H2,27,31)(H,29,35)
InChIKeyDZRIVOQHNGLBGP-UHFFFAOYSA-N
XLogP3.39
TPSA155.18 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.50
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[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)-3,5,6,8,10,11-hexazatricyclo[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)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]-N-(2-aminophenyl)benzamide (CID 163196437) is 4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[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)-3,5,6,8,10,11-hexazatricyclo[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)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]-N-(2-aminophenyl)benzamide is Nc1ccccc1NC(=O)c1ccc(CCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1.
What is the InChIKey of 4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]-N-(2-aminophenyl)benzamide?
The InChIKey is DZRIVOQHNGLBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N9O2/c26-18-4-1-2-5-19(18)29-24(35)16-9-7-15(8-10-16)11-12-33-22-17(14-28-33)23-30-21(20-6-3-13-36-20)32-34(23)25(27)31-22/h1-10,13-14H,11-12,26H2,(H2,27,31)(H,29,35).
What are the key properties of 4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[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)-3,5,6,8,10,11-hexazatricyclo[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 479.50 g/mol, XLogP of 3.39, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[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 163196437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).