4-[3-[8-amino-11-(furan-2-yl)-4,5,7,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-5-yl]propyl]benzenecarboximidamide

C22H21N7O — CID 102165335

IUPAC4-[3-[8-amino-11-(furan-2-yl)-4,5,7,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-5-yl]propyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CCCn2ncc3c2nc(N)n2cc(-c4ccco4)cc32)cc1
InChIInChI=1S/C22H21N7O/c23-20(24)15-7-5-14(6-8-15)3-1-9-29-21-17(12-26-29)18-11-16(19-4-2-10-30-19)13-28(18)22(25)27-21/h2,4-8,10-13H,1,3,9H2,(H3,23,24)(H2,25,27)
InChIKeyKHAWBGOAOBPPRE-UHFFFAOYSA-N
MW399.46 g/mol
LogP3.44
Rot. Bonds6

About 4-[3-[8-amino-11-(furan-2-yl)-4,5,7,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-5-yl]propyl]benzenecarboximidamide

4-[3-[8-amino-11-(furan-2-yl)-4,5,7,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-5-yl]propyl]benzenecarboximidamide (PubChem CID 102165335) has the molecular formula C22H21N7O and a molecular weight of 399.46 g/mol. Its IUPAC name is 4-[3-[8-amino-11-(furan-2-yl)-4,5,7,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-5-yl]propyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[3-[8-amino-11-(furan-2-yl)-4,5,7,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-5-yl]propyl]benzenecarboximidamide
PubChem CID102165335
Molecular FormulaC22H21N7O
Molecular Weight399.46 g/mol
Exact Mass399.18
IUPAC Name4-[3-[8-amino-11-(furan-2-yl)-4,5,7,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-5-yl]propyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CCCn2ncc3c2nc(N)n2cc(-c4ccco4)cc32)cc1
InChIInChI=1S/C22H21N7O/c23-20(24)15-7-5-14(6-8-15)3-1-9-29-21-17(12-26-29)18-11-16(19-4-2-10-30-19)13-28(18)22(25)27-21/h2,4-8,10-13H,1,3,9H2,(H3,23,24)(H2,25,27)
InChIKeyKHAWBGOAOBPPRE-UHFFFAOYSA-N
XLogP3.44
TPSA124.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[8-amino-11-(furan-2-yl)-4,5,7,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-5-yl]propyl]benzenecarboximidamide?
The IUPAC name of 4-[3-[8-amino-11-(furan-2-yl)-4,5,7,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-5-yl]propyl]benzenecarboximidamide (CID 102165335) is 4-[3-[8-amino-11-(furan-2-yl)-4,5,7,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-5-yl]propyl]benzenecarboximidamide.
What is the SMILES notation for 4-[3-[8-amino-11-(furan-2-yl)-4,5,7,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-5-yl]propyl]benzenecarboximidamide?
The canonical SMILES for 4-[3-[8-amino-11-(furan-2-yl)-4,5,7,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-5-yl]propyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(CCCn2ncc3c2nc(N)n2cc(-c4ccco4)cc32)cc1.
What is the InChIKey of 4-[3-[8-amino-11-(furan-2-yl)-4,5,7,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-5-yl]propyl]benzenecarboximidamide?
The InChIKey is KHAWBGOAOBPPRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O/c23-20(24)15-7-5-14(6-8-15)3-1-9-29-21-17(12-26-29)18-11-16(19-4-2-10-30-19)13-28(18)22(25)27-21/h2,4-8,10-13H,1,3,9H2,(H3,23,24)(H2,25,27).
What are the key properties of 4-[3-[8-amino-11-(furan-2-yl)-4,5,7,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-5-yl]propyl]benzenecarboximidamide?
4-[3-[8-amino-11-(furan-2-yl)-4,5,7,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-5-yl]propyl]benzenecarboximidamide has a molecular weight of 399.46 g/mol, XLogP of 3.44, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[8-amino-11-(furan-2-yl)-4,5,7,9-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaen-5-yl]propyl]benzenecarboximidamide is sourced from PubChem (CID 102165335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).