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

C27H27N7O3 — CID 76901417

IUPAC4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(6-methoxy-2-pyridinyl)benzamide
SMILESCOc1cccc(NC(=O)c2ccc(-c3nc([C@@H]4CC[C@H]5CCC(=O)N5C4)n4ccnc(N)c34)cc2)n1
InChIInChI=1S/C27H27N7O3/c1-37-21-4-2-3-20(30-21)31-27(36)17-7-5-16(6-8-17)23-24-25(28)29-13-14-33(24)26(32-23)18-9-10-19-11-12-22(35)34(19)15-18/h2-8,13-14,18-19H,9-12,15H2,1H3,(H2,28,29)(H,30,31,36)/t18-,19+/m1/s1
InChIKeyZCELIYQZXLRMIS-MOPGFXCFSA-N
MW497.56 g/mol
LogP3.50
Rot. Bonds5

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

4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(6-methoxy-2-pyridinyl)benzamide (PubChem CID 76901417) has the molecular formula C27H27N7O3 and a molecular weight of 497.56 g/mol. Its IUPAC name is 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(6-methoxy-2-pyridinyl)benzamide.

Molecular Properties

Compound Name4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(6-methoxy-2-pyridinyl)benzamide
PubChem CID76901417
Molecular FormulaC27H27N7O3
Molecular Weight497.56 g/mol
Exact Mass497.22
IUPAC Name4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(6-methoxy-2-pyridinyl)benzamide
SMILESCOc1cccc(NC(=O)c2ccc(-c3nc([C@@H]4CC[C@H]5CCC(=O)N5C4)n4ccnc(N)c34)cc2)n1
InChIInChI=1S/C27H27N7O3/c1-37-21-4-2-3-20(30-21)31-27(36)17-7-5-16(6-8-17)23-24-25(28)29-13-14-33(24)26(32-23)18-9-10-19-11-12-22(35)34(19)15-18/h2-8,13-14,18-19H,9-12,15H2,1H3,(H2,28,29)(H,30,31,36)/t18-,19+/m1/s1
InChIKeyZCELIYQZXLRMIS-MOPGFXCFSA-N
XLogP3.50
TPSA127.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.56
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(6-methoxy-2-pyridinyl)benzamide?
The IUPAC name of 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(6-methoxy-2-pyridinyl)benzamide (CID 76901417) is 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(6-methoxy-2-pyridinyl)benzamide.
What is the SMILES notation for 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(6-methoxy-2-pyridinyl)benzamide?
The canonical SMILES for 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(6-methoxy-2-pyridinyl)benzamide is COc1cccc(NC(=O)c2ccc(-c3nc([C@@H]4CC[C@H]5CCC(=O)N5C4)n4ccnc(N)c34)cc2)n1.
What is the InChIKey of 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(6-methoxy-2-pyridinyl)benzamide?
The InChIKey is ZCELIYQZXLRMIS-MOPGFXCFSA-N. The full InChI is InChI=1S/C27H27N7O3/c1-37-21-4-2-3-20(30-21)31-27(36)17-7-5-16(6-8-17)23-24-25(28)29-13-14-33(24)26(32-23)18-9-10-19-11-12-22(35)34(19)15-18/h2-8,13-14,18-19H,9-12,15H2,1H3,(H2,28,29)(H,30,31,36)/t18-,19+/m1/s1.
What are the key properties of 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(6-methoxy-2-pyridinyl)benzamide?
4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(6-methoxy-2-pyridinyl)benzamide has a molecular weight of 497.56 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(6-methoxy-2-pyridinyl)benzamide is sourced from PubChem (CID 76901417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).