4-[4-amino-1-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(6-methoxy-2-pyridinyl)benzamide

C27H28N7O3+ — CID 90283054

IUPAC4-[4-amino-1-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(6-methoxy-2-pyridinyl)benzamide
SMILESCOc1cccc(NC(=O)c2ccc(C3=NC([C@@H]4CC[C@H]5CCC(=O)N5C4)=C4C=NC=C[N+]34N)cc2)n1
InChIInChI=1S/C27H27N7O3/c1-37-23-4-2-3-22(30-23)31-27(36)18-7-5-17(6-8-18)26-32-25(21-15-29-13-14-34(21,26)28)19-9-10-20-11-12-24(35)33(20)16-19/h2-8,13-15,19-20H,9-12,16,28H2,1H3/p+1/t19-,20+,34?/m1/s1
InChIKeyZPXXOHYLNQOKNN-SSGBBQHTSA-O
MW498.57 g/mol
LogP2.96
Rot. Bonds5

About 4-[4-amino-1-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(6-methoxy-2-pyridinyl)benzamide

4-[4-amino-1-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(6-methoxy-2-pyridinyl)benzamide (PubChem CID 90283054) has the molecular formula C27H28N7O3+ and a molecular weight of 498.57 g/mol. Its IUPAC name is 4-[4-amino-1-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(6-methoxy-2-pyridinyl)benzamide.

Molecular Properties

Compound Name4-[4-amino-1-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(6-methoxy-2-pyridinyl)benzamide
PubChem CID90283054
Molecular FormulaC27H28N7O3+
Molecular Weight498.57 g/mol
Exact Mass498.22
IUPAC Name4-[4-amino-1-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(6-methoxy-2-pyridinyl)benzamide
SMILESCOc1cccc(NC(=O)c2ccc(C3=NC([C@@H]4CC[C@H]5CCC(=O)N5C4)=C4C=NC=C[N+]34N)cc2)n1
InChIInChI=1S/C27H27N7O3/c1-37-23-4-2-3-22(30-23)31-27(36)18-7-5-17(6-8-18)26-32-25(21-15-29-13-14-34(21,26)28)19-9-10-20-11-12-24(35)33(20)16-19/h2-8,13-15,19-20H,9-12,16,28H2,1H3/p+1/t19-,20+,34?/m1/s1
InChIKeyZPXXOHYLNQOKNN-SSGBBQHTSA-O
XLogP2.96
TPSA122.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.57
LogP ≤ 52.96
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-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(6-methoxy-2-pyridinyl)benzamide?
The IUPAC name of 4-[4-amino-1-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(6-methoxy-2-pyridinyl)benzamide (CID 90283054) is 4-[4-amino-1-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(6-methoxy-2-pyridinyl)benzamide.
What is the SMILES notation for 4-[4-amino-1-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(6-methoxy-2-pyridinyl)benzamide?
The canonical SMILES for 4-[4-amino-1-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(6-methoxy-2-pyridinyl)benzamide is COc1cccc(NC(=O)c2ccc(C3=NC([C@@H]4CC[C@H]5CCC(=O)N5C4)=C4C=NC=C[N+]34N)cc2)n1.
What is the InChIKey of 4-[4-amino-1-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(6-methoxy-2-pyridinyl)benzamide?
The InChIKey is ZPXXOHYLNQOKNN-SSGBBQHTSA-O. The full InChI is InChI=1S/C27H27N7O3/c1-37-23-4-2-3-22(30-23)31-27(36)18-7-5-17(6-8-18)26-32-25(21-15-29-13-14-34(21,26)28)19-9-10-20-11-12-24(35)33(20)16-19/h2-8,13-15,19-20H,9-12,16,28H2,1H3/p+1/t19-,20+,34?/m1/s1.
What are the key properties of 4-[4-amino-1-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(6-methoxy-2-pyridinyl)benzamide?
4-[4-amino-1-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(6-methoxy-2-pyridinyl)benzamide has a molecular weight of 498.57 g/mol, XLogP of 2.96, 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-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(6-methoxy-2-pyridinyl)benzamide is sourced from PubChem (CID 90283054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).