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

C29H30ClN7O3 — CID 90284039

IUPAC4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-chloroimidazo[1,5-a]pyrazin-1-yl]-N-(4-ethyl-2-pyridinyl)-3-methoxybenzamide
SMILESCCc1ccnc(NC(=O)c2ccc(-c3nc([C@@H]4CC[C@H]5CCC(=O)N5C4)n4c(Cl)cnc(N)c34)c(OC)c2)c1
InChIInChI=1S/C29H30ClN7O3/c1-3-16-10-11-32-23(12-16)34-29(39)17-5-8-20(21(13-17)40-2)25-26-27(31)33-14-22(30)37(26)28(35-25)18-4-6-19-7-9-24(38)36(19)15-18/h5,8,10-14,18-19H,3-4,6-7,9,15H2,1-2H3,(H2,31,33)(H,32,34,39)/t18-,19+/m1/s1
InChIKeyHFZKAFSCNSDCPR-MOPGFXCFSA-N
MW560.06 g/mol
LogP4.72
Rot. Bonds6

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

4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-chloroimidazo[1,5-a]pyrazin-1-yl]-N-(4-ethyl-2-pyridinyl)-3-methoxybenzamide (PubChem CID 90284039) has the molecular formula C29H30ClN7O3 and a molecular weight of 560.06 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]-5-chloroimidazo[1,5-a]pyrazin-1-yl]-N-(4-ethyl-2-pyridinyl)-3-methoxybenzamide.

Molecular Properties

Compound Name4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-chloroimidazo[1,5-a]pyrazin-1-yl]-N-(4-ethyl-2-pyridinyl)-3-methoxybenzamide
PubChem CID90284039
Molecular FormulaC29H30ClN7O3
Molecular Weight560.06 g/mol
Exact Mass559.21
IUPAC Name4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-chloroimidazo[1,5-a]pyrazin-1-yl]-N-(4-ethyl-2-pyridinyl)-3-methoxybenzamide
SMILESCCc1ccnc(NC(=O)c2ccc(-c3nc([C@@H]4CC[C@H]5CCC(=O)N5C4)n4c(Cl)cnc(N)c34)c(OC)c2)c1
InChIInChI=1S/C29H30ClN7O3/c1-3-16-10-11-32-23(12-16)34-29(39)17-5-8-20(21(13-17)40-2)25-26-27(31)33-14-22(30)37(26)28(35-25)18-4-6-19-7-9-24(38)36(19)15-18/h5,8,10-14,18-19H,3-4,6-7,9,15H2,1-2H3,(H2,31,33)(H,32,34,39)/t18-,19+/m1/s1
InChIKeyHFZKAFSCNSDCPR-MOPGFXCFSA-N
XLogP4.72
TPSA127.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.06
LogP ≤ 54.72
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]-5-chloroimidazo[1,5-a]pyrazin-1-yl]-N-(4-ethyl-2-pyridinyl)-3-methoxybenzamide with MolForge

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Related Compounds

CID 76902376
CID 76902376
CID 90283326
CID 90283326
CID 76900863
CID 76900863
CID 76902757
CID 76902757
CID 76903329
CID 76903329
CID 77106864
CID 77106864
CID 77107252
CID 77107252
CID 121455794
CID 121455794
CID 136258486
CID 136258486
CID 45381802
CID 45381802
CID 162653315
CID 162653315
CID 10790411
CID 10790411

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]-5-chloroimidazo[1,5-a]pyrazin-1-yl]-N-(4-ethyl-2-pyridinyl)-3-methoxybenzamide?
The IUPAC name of 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-chloroimidazo[1,5-a]pyrazin-1-yl]-N-(4-ethyl-2-pyridinyl)-3-methoxybenzamide (CID 90284039) is 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-chloroimidazo[1,5-a]pyrazin-1-yl]-N-(4-ethyl-2-pyridinyl)-3-methoxybenzamide.
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]-5-chloroimidazo[1,5-a]pyrazin-1-yl]-N-(4-ethyl-2-pyridinyl)-3-methoxybenzamide?
The canonical SMILES for 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-chloroimidazo[1,5-a]pyrazin-1-yl]-N-(4-ethyl-2-pyridinyl)-3-methoxybenzamide is CCc1ccnc(NC(=O)c2ccc(-c3nc([C@@H]4CC[C@H]5CCC(=O)N5C4)n4c(Cl)cnc(N)c34)c(OC)c2)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]-5-chloroimidazo[1,5-a]pyrazin-1-yl]-N-(4-ethyl-2-pyridinyl)-3-methoxybenzamide?
The InChIKey is HFZKAFSCNSDCPR-MOPGFXCFSA-N. The full InChI is InChI=1S/C29H30ClN7O3/c1-3-16-10-11-32-23(12-16)34-29(39)17-5-8-20(21(13-17)40-2)25-26-27(31)33-14-22(30)37(26)28(35-25)18-4-6-19-7-9-24(38)36(19)15-18/h5,8,10-14,18-19H,3-4,6-7,9,15H2,1-2H3,(H2,31,33)(H,32,34,39)/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]-5-chloroimidazo[1,5-a]pyrazin-1-yl]-N-(4-ethyl-2-pyridinyl)-3-methoxybenzamide?
4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-chloroimidazo[1,5-a]pyrazin-1-yl]-N-(4-ethyl-2-pyridinyl)-3-methoxybenzamide has a molecular weight of 560.06 g/mol, XLogP of 4.72, 6 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]-5-chloroimidazo[1,5-a]pyrazin-1-yl]-N-(4-ethyl-2-pyridinyl)-3-methoxybenzamide is sourced from PubChem (CID 90284039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).