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

C26H28N7O3S+ — CID 90283635

IUPAC4-[4-amino-1-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-3-methoxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide
SMILESCOc1cc(C(=O)Nc2ncc(C)s2)ccc1C1=NC([C@@H]2CC[C@H]3CCC(=O)N3C2)=C2C=NC=C[N+]12N
InChIInChI=1S/C26H27N7O3S/c1-15-12-29-26(37-15)31-25(35)16-4-7-19(21(11-16)36-2)24-30-23(20-13-28-9-10-33(20,24)27)17-3-5-18-6-8-22(34)32(18)14-17/h4,7,9-13,17-18H,3,5-6,8,14,27H2,1-2H3/p+1/t17-,18+,33?/m1/s1
InChIKeySKIUGIUFZSFYNT-TWKSUTPKSA-O
MW518.62 g/mol
LogP3.33
Rot. Bonds5

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

4-[4-amino-1-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-3-methoxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide (PubChem CID 90283635) has the molecular formula C26H28N7O3S+ and a molecular weight of 518.62 g/mol. Its IUPAC name is 4-[4-amino-1-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-3-methoxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-[4-amino-1-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-3-methoxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide
PubChem CID90283635
Molecular FormulaC26H28N7O3S+
Molecular Weight518.62 g/mol
Exact Mass518.20
IUPAC Name4-[4-amino-1-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-3-methoxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide
SMILESCOc1cc(C(=O)Nc2ncc(C)s2)ccc1C1=NC([C@@H]2CC[C@H]3CCC(=O)N3C2)=C2C=NC=C[N+]12N
InChIInChI=1S/C26H27N7O3S/c1-15-12-29-26(37-15)31-25(35)16-4-7-19(21(11-16)36-2)24-30-23(20-13-28-9-10-33(20,24)27)17-3-5-18-6-8-22(34)32(18)14-17/h4,7,9-13,17-18H,3,5-6,8,14,27H2,1-2H3/p+1/t17-,18+,33?/m1/s1
InChIKeySKIUGIUFZSFYNT-TWKSUTPKSA-O
XLogP3.33
TPSA122.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.62
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-1-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-3-methoxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide?
The IUPAC name of 4-[4-amino-1-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-3-methoxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide (CID 90283635) is 4-[4-amino-1-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-3-methoxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide.
What is the SMILES notation for 4-[4-amino-1-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-3-methoxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide?
The canonical SMILES for 4-[4-amino-1-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-3-methoxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide is COc1cc(C(=O)Nc2ncc(C)s2)ccc1C1=NC([C@@H]2CC[C@H]3CCC(=O)N3C2)=C2C=NC=C[N+]12N.
What is the InChIKey of 4-[4-amino-1-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-3-methoxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide?
The InChIKey is SKIUGIUFZSFYNT-TWKSUTPKSA-O. The full InChI is InChI=1S/C26H27N7O3S/c1-15-12-29-26(37-15)31-25(35)16-4-7-19(21(11-16)36-2)24-30-23(20-13-28-9-10-33(20,24)27)17-3-5-18-6-8-22(34)32(18)14-17/h4,7,9-13,17-18H,3,5-6,8,14,27H2,1-2H3/p+1/t17-,18+,33?/m1/s1.
What are the key properties of 4-[4-amino-1-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-3-methoxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide?
4-[4-amino-1-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-3-methoxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide has a molecular weight of 518.62 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-1-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-3-methoxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 90283635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).