4-[4-amino-1-[(3R)-1-propanoylpiperidin-3-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(4-methoxy-2-pyridinyl)benzamide

C27H30N7O3+ — CID 90311762

About 4-[4-amino-1-[(3R)-1-propanoylpiperidin-3-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(4-methoxy-2-pyridinyl)benzamide

4-[4-amino-1-[(3R)-1-propanoylpiperidin-3-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(4-methoxy-2-pyridinyl)benzamide (PubChem CID 90311762) has the molecular formula C27H30N7O3+ and a molecular weight of 500.58 g/mol. Its IUPAC name is 4-[4-amino-1-[(3R)-1-propanoylpiperidin-3-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(4-methoxy-2-pyridinyl)benzamide.

Molecular Properties

• Compound Name: 4-[4-amino-1-[(3R)-1-propanoylpiperidin-3-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(4-methoxy-2-pyridinyl)benzamide
• PubChem CID: 90311762
• Molecular Formula: C27H30N7O3+
• Molecular Weight: 500.58 g/mol
• Exact Mass: 500.24
• IUPAC Name: 4-[4-amino-1-[(3R)-1-propanoylpiperidin-3-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(4-methoxy-2-pyridinyl)benzamide
• SMILES: CCC(=O)N1CCC[C@@H](C2=C3C=NC=C[N+]3(N)C(c3ccc(C(=O)Nc4cc(OC)ccn4)cc3)=N2)C1
• InChI: InChI=1S/C27H29N7O3/c1-3-24(35)33-13-4-5-20(17-33)25-22-16-29-12-14-34(22,28)26(32-25)18-6-8-19(9-7-18)27(36)31-23-15-21(37-2)10-11-30-23/h6-12,14-16,20H,3-5,13,17,28H2,1-2H3/p+1/t20-,34?/m1/s1
• InChIKey: RNQHGQYZAKRAAD-DKVUXROGSA-O
• XLogP: 3.21
• TPSA: 122.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.58
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-1-[(3R)-1-propanoylpiperidin-3-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(4-methoxy-2-pyridinyl)benzamide?

The IUPAC name of 4-[4-amino-1-[(3R)-1-propanoylpiperidin-3-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(4-methoxy-2-pyridinyl)benzamide (CID 90311762) is 4-[4-amino-1-[(3R)-1-propanoylpiperidin-3-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(4-methoxy-2-pyridinyl)benzamide.

What is the SMILES notation for 4-[4-amino-1-[(3R)-1-propanoylpiperidin-3-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(4-methoxy-2-pyridinyl)benzamide?

The canonical SMILES for 4-[4-amino-1-[(3R)-1-propanoylpiperidin-3-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(4-methoxy-2-pyridinyl)benzamide is CCC(=O)N1CCC[C@@H](C2=C3C=NC=C[N+]3(N)C(c3ccc(C(=O)Nc4cc(OC)ccn4)cc3)=N2)C1.

What is the InChIKey of 4-[4-amino-1-[(3R)-1-propanoylpiperidin-3-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(4-methoxy-2-pyridinyl)benzamide?

The InChIKey is RNQHGQYZAKRAAD-DKVUXROGSA-O. The full InChI is InChI=1S/C27H29N7O3/c1-3-24(35)33-13-4-5-20(17-33)25-22-16-29-12-14-34(22,28)26(32-25)18-6-8-19(9-7-18)27(36)31-23-15-21(37-2)10-11-30-23/h6-12,14-16,20H,3-5,13,17,28H2,1-2H3/p+1/t20-,34?/m1/s1.

What are the key properties of 4-[4-amino-1-[(3R)-1-propanoylpiperidin-3-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(4-methoxy-2-pyridinyl)benzamide?

4-[4-amino-1-[(3R)-1-propanoylpiperidin-3-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(4-methoxy-2-pyridinyl)benzamide has a molecular weight of 500.58 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-amino-1-[(3R)-1-propanoylpiperidin-3-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(4-methoxy-2-pyridinyl)benzamide is sourced from PubChem (CID 90311762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).