4-[4-amino-1-[7-(oxolane-2-carbonyl)-7-azabicyclo[2.2.1]heptan-2-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-pyridin-2-ylbenzamide

C29H30N7O3+ — CID 89387667

IUPAC4-[4-amino-1-[7-(oxolane-2-carbonyl)-7-azabicyclo[2.2.1]heptan-2-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-pyridin-2-ylbenzamide
SMILESN[N+]12C=CN=CC1=C(C1CC3CCC1N3C(=O)C1CCCO1)N=C2c1ccc(C(=O)Nc2ccccn2)cc1
InChIInChI=1S/C29H29N7O3/c30-36-14-13-31-17-23(36)26(21-16-20-10-11-22(21)35(20)29(38)24-4-3-15-39-24)34-27(36)18-6-8-19(9-7-18)28(37)33-25-5-1-2-12-32-25/h1-2,5-9,12-14,17,20-22,24H,3-4,10-11,15-16,30H2/p+1
InChIKeyMYTIOUSZGFUZHL-UHFFFAOYSA-O
MW524.61 g/mol
LogP3.11
Rot. Bonds5

About 4-[4-amino-1-[7-(oxolane-2-carbonyl)-7-azabicyclo[2.2.1]heptan-2-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-pyridin-2-ylbenzamide

4-[4-amino-1-[7-(oxolane-2-carbonyl)-7-azabicyclo[2.2.1]heptan-2-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-pyridin-2-ylbenzamide (PubChem CID 89387667) has the molecular formula C29H30N7O3+ and a molecular weight of 524.61 g/mol. Its IUPAC name is 4-[4-amino-1-[7-(oxolane-2-carbonyl)-7-azabicyclo[2.2.1]heptan-2-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-pyridin-2-ylbenzamide.

Molecular Properties

Compound Name4-[4-amino-1-[7-(oxolane-2-carbonyl)-7-azabicyclo[2.2.1]heptan-2-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-pyridin-2-ylbenzamide
PubChem CID89387667
Molecular FormulaC29H30N7O3+
Molecular Weight524.61 g/mol
Exact Mass524.24
IUPAC Name4-[4-amino-1-[7-(oxolane-2-carbonyl)-7-azabicyclo[2.2.1]heptan-2-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-pyridin-2-ylbenzamide
SMILESN[N+]12C=CN=CC1=C(C1CC3CCC1N3C(=O)C1CCCO1)N=C2c1ccc(C(=O)Nc2ccccn2)cc1
InChIInChI=1S/C29H29N7O3/c30-36-14-13-31-17-23(36)26(21-16-20-10-11-22(21)35(20)29(38)24-4-3-15-39-24)34-27(36)18-6-8-19(9-7-18)28(37)33-25-5-1-2-12-32-25/h1-2,5-9,12-14,17,20-22,24H,3-4,10-11,15-16,30H2/p+1
InChIKeyMYTIOUSZGFUZHL-UHFFFAOYSA-O
XLogP3.11
TPSA122.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.61
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-1-[7-(oxolane-2-carbonyl)-7-azabicyclo[2.2.1]heptan-2-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-pyridin-2-ylbenzamide?
The IUPAC name of 4-[4-amino-1-[7-(oxolane-2-carbonyl)-7-azabicyclo[2.2.1]heptan-2-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-pyridin-2-ylbenzamide (CID 89387667) is 4-[4-amino-1-[7-(oxolane-2-carbonyl)-7-azabicyclo[2.2.1]heptan-2-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-pyridin-2-ylbenzamide.
What is the SMILES notation for 4-[4-amino-1-[7-(oxolane-2-carbonyl)-7-azabicyclo[2.2.1]heptan-2-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-pyridin-2-ylbenzamide?
The canonical SMILES for 4-[4-amino-1-[7-(oxolane-2-carbonyl)-7-azabicyclo[2.2.1]heptan-2-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-pyridin-2-ylbenzamide is N[N+]12C=CN=CC1=C(C1CC3CCC1N3C(=O)C1CCCO1)N=C2c1ccc(C(=O)Nc2ccccn2)cc1.
What is the InChIKey of 4-[4-amino-1-[7-(oxolane-2-carbonyl)-7-azabicyclo[2.2.1]heptan-2-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-pyridin-2-ylbenzamide?
The InChIKey is MYTIOUSZGFUZHL-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H29N7O3/c30-36-14-13-31-17-23(36)26(21-16-20-10-11-22(21)35(20)29(38)24-4-3-15-39-24)34-27(36)18-6-8-19(9-7-18)28(37)33-25-5-1-2-12-32-25/h1-2,5-9,12-14,17,20-22,24H,3-4,10-11,15-16,30H2/p+1.
What are the key properties of 4-[4-amino-1-[7-(oxolane-2-carbonyl)-7-azabicyclo[2.2.1]heptan-2-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-pyridin-2-ylbenzamide?
4-[4-amino-1-[7-(oxolane-2-carbonyl)-7-azabicyclo[2.2.1]heptan-2-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-pyridin-2-ylbenzamide has a molecular weight of 524.61 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-1-[7-(oxolane-2-carbonyl)-7-azabicyclo[2.2.1]heptan-2-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 89387667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).