4-[3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-1-yl]-3-(2-methoxyethoxy)-N-[3-(trifluoromethyl)phenyl]benzamide

C40H41F3N6O6 — CID 90283707

IUPAC4-[3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-1-yl]-3-(2-methoxyethoxy)-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCOCCOc1cc(C(=O)Nc2cccc(C(F)(F)F)c2)ccc1-c1nc([C@@H]2CC[C@H]3CCC(=O)N3C2)n2ccnc(NCc3ccc(OC)cc3OC)c12
InChIInChI=1S/C40H41F3N6O6/c1-52-17-18-55-33-19-24(39(51)46-28-6-4-5-27(20-28)40(41,42)43)9-13-31(33)35-36-37(45-22-25-8-12-30(53-2)21-32(25)54-3)44-15-16-48(36)38(47-35)26-7-10-29-11-14-34(50)49(29)23-26/h4-6,8-9,12-13,15-16,19-21,26,29H,7,10-11,14,17-18,22-23H2,1-3H3,(H,44,45)(H,46,51)/t26-,29+/m1/s1
InChIKeyBJJDNWBQYXLAEI-UHSQPCAPSA-N
MW758.80 g/mol
LogP7.19
Rot. Bonds13

About 4-[3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-1-yl]-3-(2-methoxyethoxy)-N-[3-(trifluoromethyl)phenyl]benzamide

4-[3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-1-yl]-3-(2-methoxyethoxy)-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 90283707) has the molecular formula C40H41F3N6O6 and a molecular weight of 758.80 g/mol. Its IUPAC name is 4-[3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-1-yl]-3-(2-methoxyethoxy)-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-[3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-1-yl]-3-(2-methoxyethoxy)-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID90283707
Molecular FormulaC40H41F3N6O6
Molecular Weight758.80 g/mol
Exact Mass758.30
IUPAC Name4-[3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-1-yl]-3-(2-methoxyethoxy)-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCOCCOc1cc(C(=O)Nc2cccc(C(F)(F)F)c2)ccc1-c1nc([C@@H]2CC[C@H]3CCC(=O)N3C2)n2ccnc(NCc3ccc(OC)cc3OC)c12
InChIInChI=1S/C40H41F3N6O6/c1-52-17-18-55-33-19-24(39(51)46-28-6-4-5-27(20-28)40(41,42)43)9-13-31(33)35-36-37(45-22-25-8-12-30(53-2)21-32(25)54-3)44-15-16-48(36)38(47-35)26-7-10-29-11-14-34(50)49(29)23-26/h4-6,8-9,12-13,15-16,19-21,26,29H,7,10-11,14,17-18,22-23H2,1-3H3,(H,44,45)(H,46,51)/t26-,29+/m1/s1
InChIKeyBJJDNWBQYXLAEI-UHSQPCAPSA-N
XLogP7.19
TPSA128.55 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.80
LogP ≤ 57.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-1-yl]-3-(2-methoxyethoxy)-N-[3-(trifluoromethyl)phenyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-1-yl]-3-(2-methoxyethoxy)-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-[3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-1-yl]-3-(2-methoxyethoxy)-N-[3-(trifluoromethyl)phenyl]benzamide (CID 90283707) is 4-[3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-1-yl]-3-(2-methoxyethoxy)-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-[3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-1-yl]-3-(2-methoxyethoxy)-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-[3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-1-yl]-3-(2-methoxyethoxy)-N-[3-(trifluoromethyl)phenyl]benzamide is COCCOc1cc(C(=O)Nc2cccc(C(F)(F)F)c2)ccc1-c1nc([C@@H]2CC[C@H]3CCC(=O)N3C2)n2ccnc(NCc3ccc(OC)cc3OC)c12.
What is the InChIKey of 4-[3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-1-yl]-3-(2-methoxyethoxy)-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is BJJDNWBQYXLAEI-UHSQPCAPSA-N. The full InChI is InChI=1S/C40H41F3N6O6/c1-52-17-18-55-33-19-24(39(51)46-28-6-4-5-27(20-28)40(41,42)43)9-13-31(33)35-36-37(45-22-25-8-12-30(53-2)21-32(25)54-3)44-15-16-48(36)38(47-35)26-7-10-29-11-14-34(50)49(29)23-26/h4-6,8-9,12-13,15-16,19-21,26,29H,7,10-11,14,17-18,22-23H2,1-3H3,(H,44,45)(H,46,51)/t26-,29+/m1/s1.
What are the key properties of 4-[3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-1-yl]-3-(2-methoxyethoxy)-N-[3-(trifluoromethyl)phenyl]benzamide?
4-[3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-1-yl]-3-(2-methoxyethoxy)-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 758.80 g/mol, XLogP of 7.19, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-1-yl]-3-(2-methoxyethoxy)-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 90283707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).