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-[4-(2-hydroxypropan-2-yl)-2-pyridinyl]benzamide

C29H31N7O3 — CID 90283482

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-[4-(2-hydroxypropan-2-yl)-2-pyridinyl]benzamide
SMILESCC(C)(O)c1ccnc(NC(=O)c2ccc(-c3nc([C@@H]4CC[C@H]5CCC(=O)N5C4)n4ccnc(N)c34)cc2)c1
InChIInChI=1S/C29H31N7O3/c1-29(2,39)20-11-12-31-22(15-20)33-28(38)18-5-3-17(4-6-18)24-25-26(30)32-13-14-35(25)27(34-24)19-7-8-21-9-10-23(37)36(21)16-19/h3-6,11-15,19,21,39H,7-10,16H2,1-2H3,(H2,30,32)(H,31,33,38)/t19-,21+/m1/s1
InChIKeyGQCQOFNOCHMSMK-CTNGQTDRSA-N
MW525.61 g/mol
LogP3.72
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-[4-(2-hydroxypropan-2-yl)-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-[4-(2-hydroxypropan-2-yl)-2-pyridinyl]benzamide (PubChem CID 90283482) has the molecular formula C29H31N7O3 and a molecular weight of 525.61 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-[4-(2-hydroxypropan-2-yl)-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-[4-(2-hydroxypropan-2-yl)-2-pyridinyl]benzamide
PubChem CID90283482
Molecular FormulaC29H31N7O3
Molecular Weight525.61 g/mol
Exact Mass525.25
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-[4-(2-hydroxypropan-2-yl)-2-pyridinyl]benzamide
SMILESCC(C)(O)c1ccnc(NC(=O)c2ccc(-c3nc([C@@H]4CC[C@H]5CCC(=O)N5C4)n4ccnc(N)c34)cc2)c1
InChIInChI=1S/C29H31N7O3/c1-29(2,39)20-11-12-31-22(15-20)33-28(38)18-5-3-17(4-6-18)24-25-26(30)32-13-14-35(25)27(34-24)19-7-8-21-9-10-23(37)36(21)16-19/h3-6,11-15,19,21,39H,7-10,16H2,1-2H3,(H2,30,32)(H,31,33,38)/t19-,21+/m1/s1
InChIKeyGQCQOFNOCHMSMK-CTNGQTDRSA-N
XLogP3.72
TPSA138.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.61
LogP ≤ 53.72
H-Bond Donors ≤ 53
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-[4-(2-hydroxypropan-2-yl)-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-[4-(2-hydroxypropan-2-yl)-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-[4-(2-hydroxypropan-2-yl)-2-pyridinyl]benzamide (CID 90283482) 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-[4-(2-hydroxypropan-2-yl)-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-[4-(2-hydroxypropan-2-yl)-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-[4-(2-hydroxypropan-2-yl)-2-pyridinyl]benzamide is CC(C)(O)c1ccnc(NC(=O)c2ccc(-c3nc([C@@H]4CC[C@H]5CCC(=O)N5C4)n4ccnc(N)c34)cc2)c1.
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-[4-(2-hydroxypropan-2-yl)-2-pyridinyl]benzamide?
The InChIKey is GQCQOFNOCHMSMK-CTNGQTDRSA-N. The full InChI is InChI=1S/C29H31N7O3/c1-29(2,39)20-11-12-31-22(15-20)33-28(38)18-5-3-17(4-6-18)24-25-26(30)32-13-14-35(25)27(34-24)19-7-8-21-9-10-23(37)36(21)16-19/h3-6,11-15,19,21,39H,7-10,16H2,1-2H3,(H2,30,32)(H,31,33,38)/t19-,21+/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-[4-(2-hydroxypropan-2-yl)-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-[4-(2-hydroxypropan-2-yl)-2-pyridinyl]benzamide has a molecular weight of 525.61 g/mol, XLogP of 3.72, 5 rotatable bonds, 3 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-[4-(2-hydroxypropan-2-yl)-2-pyridinyl]benzamide is sourced from PubChem (CID 90283482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).