methyl 2-[[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]benzoyl]amino]pyridine-4-carboxylate

C28H27N7O4 — CID 77107455

IUPACmethyl 2-[[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]benzoyl]amino]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(NC(=O)c2ccc(-c3nc([C@@H]4CC[C@H]5CCC(=O)N5C4)n4ccnc(N)c34)cc2)c1
InChIInChI=1S/C28H27N7O4/c1-39-28(38)18-10-11-30-21(14-18)32-27(37)17-4-2-16(3-5-17)23-24-25(29)31-12-13-34(24)26(33-23)19-6-7-20-8-9-22(36)35(20)15-19/h2-5,10-14,19-20H,6-9,15H2,1H3,(H2,29,31)(H,30,32,37)/t19-,20+/m1/s1
InChIKeyNWWLPADTKHUGGJ-UXHICEINSA-N
MW525.57 g/mol
LogP3.28
Rot. Bonds5

About methyl 2-[[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]benzoyl]amino]pyridine-4-carboxylate

methyl 2-[[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]benzoyl]amino]pyridine-4-carboxylate (PubChem CID 77107455) has the molecular formula C28H27N7O4 and a molecular weight of 525.57 g/mol. Its IUPAC name is methyl 2-[[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]benzoyl]amino]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[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]benzoyl]amino]pyridine-4-carboxylate
PubChem CID77107455
Molecular FormulaC28H27N7O4
Molecular Weight525.57 g/mol
Exact Mass525.21
IUPAC Namemethyl 2-[[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]benzoyl]amino]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(NC(=O)c2ccc(-c3nc([C@@H]4CC[C@H]5CCC(=O)N5C4)n4ccnc(N)c34)cc2)c1
InChIInChI=1S/C28H27N7O4/c1-39-28(38)18-10-11-30-21(14-18)32-27(37)17-4-2-16(3-5-17)23-24-25(29)31-12-13-34(24)26(33-23)19-6-7-20-8-9-22(36)35(20)15-19/h2-5,10-14,19-20H,6-9,15H2,1H3,(H2,29,31)(H,30,32,37)/t19-,20+/m1/s1
InChIKeyNWWLPADTKHUGGJ-UXHICEINSA-N
XLogP3.28
TPSA144.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.57
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 2-[[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]benzoyl]amino]pyridine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[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]benzoyl]amino]pyridine-4-carboxylate?
The IUPAC name of methyl 2-[[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]benzoyl]amino]pyridine-4-carboxylate (CID 77107455) is methyl 2-[[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]benzoyl]amino]pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-[[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]benzoyl]amino]pyridine-4-carboxylate?
The canonical SMILES for methyl 2-[[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]benzoyl]amino]pyridine-4-carboxylate is COC(=O)c1ccnc(NC(=O)c2ccc(-c3nc([C@@H]4CC[C@H]5CCC(=O)N5C4)n4ccnc(N)c34)cc2)c1.
What is the InChIKey of methyl 2-[[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]benzoyl]amino]pyridine-4-carboxylate?
The InChIKey is NWWLPADTKHUGGJ-UXHICEINSA-N. The full InChI is InChI=1S/C28H27N7O4/c1-39-28(38)18-10-11-30-21(14-18)32-27(37)17-4-2-16(3-5-17)23-24-25(29)31-12-13-34(24)26(33-23)19-6-7-20-8-9-22(36)35(20)15-19/h2-5,10-14,19-20H,6-9,15H2,1H3,(H2,29,31)(H,30,32,37)/t19-,20+/m1/s1.
What are the key properties of methyl 2-[[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]benzoyl]amino]pyridine-4-carboxylate?
methyl 2-[[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]benzoyl]amino]pyridine-4-carboxylate has a molecular weight of 525.57 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[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]benzoyl]amino]pyridine-4-carboxylate is sourced from PubChem (CID 77107455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).