3-(2-imidazo[1,2-a]pyridin-3-yl-3,5-dioxocyclopenten-1-yl)-N'-methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboximidamide

C25H22N6O2 — CID 58405976

IUPAC3-(2-imidazo[1,2-a]pyridin-3-yl-3,5-dioxocyclopenten-1-yl)-N'-methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboximidamide
SMILESC/N=C(\N)N1CCn2cc(C3=C(c4cnc5ccccn45)C(=O)CC3=O)c3cccc(c32)C1
InChIInChI=1S/C25H22N6O2/c1-27-25(26)30-10-9-29-14-17(16-6-4-5-15(13-30)24(16)29)22-19(32)11-20(33)23(22)18-12-28-21-7-2-3-8-31(18)21/h2-8,12,14H,9-11,13H2,1H3,(H2,26,27)
InChIKeyIAMJHJJRXSCERT-UHFFFAOYSA-N
MW438.49 g/mol
LogP2.50
Rot. Bonds2

About 3-(2-imidazo[1,2-a]pyridin-3-yl-3,5-dioxocyclopenten-1-yl)-N'-methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboximidamide

3-(2-imidazo[1,2-a]pyridin-3-yl-3,5-dioxocyclopenten-1-yl)-N'-methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboximidamide (PubChem CID 58405976) has the molecular formula C25H22N6O2 and a molecular weight of 438.49 g/mol. Its IUPAC name is 3-(2-imidazo[1,2-a]pyridin-3-yl-3,5-dioxocyclopenten-1-yl)-N'-methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboximidamide.

Molecular Properties

Compound Name3-(2-imidazo[1,2-a]pyridin-3-yl-3,5-dioxocyclopenten-1-yl)-N'-methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboximidamide
PubChem CID58405976
Molecular FormulaC25H22N6O2
Molecular Weight438.49 g/mol
Exact Mass438.18
IUPAC Name3-(2-imidazo[1,2-a]pyridin-3-yl-3,5-dioxocyclopenten-1-yl)-N'-methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboximidamide
SMILESC/N=C(\N)N1CCn2cc(C3=C(c4cnc5ccccn45)C(=O)CC3=O)c3cccc(c32)C1
InChIInChI=1S/C25H22N6O2/c1-27-25(26)30-10-9-29-14-17(16-6-4-5-15(13-30)24(16)29)22-19(32)11-20(33)23(22)18-12-28-21-7-2-3-8-31(18)21/h2-8,12,14H,9-11,13H2,1H3,(H2,26,27)
InChIKeyIAMJHJJRXSCERT-UHFFFAOYSA-N
XLogP2.50
TPSA97.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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 3-(2-imidazo[1,2-a]pyridin-3-yl-3,5-dioxocyclopenten-1-yl)-N'-methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboximidamide?
The IUPAC name of 3-(2-imidazo[1,2-a]pyridin-3-yl-3,5-dioxocyclopenten-1-yl)-N'-methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboximidamide (CID 58405976) is 3-(2-imidazo[1,2-a]pyridin-3-yl-3,5-dioxocyclopenten-1-yl)-N'-methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboximidamide.
What is the SMILES notation for 3-(2-imidazo[1,2-a]pyridin-3-yl-3,5-dioxocyclopenten-1-yl)-N'-methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboximidamide?
The canonical SMILES for 3-(2-imidazo[1,2-a]pyridin-3-yl-3,5-dioxocyclopenten-1-yl)-N'-methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboximidamide is C/N=C(\N)N1CCn2cc(C3=C(c4cnc5ccccn45)C(=O)CC3=O)c3cccc(c32)C1.
What is the InChIKey of 3-(2-imidazo[1,2-a]pyridin-3-yl-3,5-dioxocyclopenten-1-yl)-N'-methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboximidamide?
The InChIKey is IAMJHJJRXSCERT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O2/c1-27-25(26)30-10-9-29-14-17(16-6-4-5-15(13-30)24(16)29)22-19(32)11-20(33)23(22)18-12-28-21-7-2-3-8-31(18)21/h2-8,12,14H,9-11,13H2,1H3,(H2,26,27).
What are the key properties of 3-(2-imidazo[1,2-a]pyridin-3-yl-3,5-dioxocyclopenten-1-yl)-N'-methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboximidamide?
3-(2-imidazo[1,2-a]pyridin-3-yl-3,5-dioxocyclopenten-1-yl)-N'-methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboximidamide has a molecular weight of 438.49 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-imidazo[1,2-a]pyridin-3-yl-3,5-dioxocyclopenten-1-yl)-N'-methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboximidamide is sourced from PubChem (CID 58405976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).