3-amino-N-[[5-[1-[(2S,3R)-2,3-dihydroxy-3-[(4R)-2-phenyl-1,3-dioxan-4-yl]propyl]piperidin-4-yl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide

C37H47N8O5+ — CID 146189045

IUPAC3-amino-N-[[5-[1-[(2S,3R)-2,3-dihydroxy-3-[(4R)-2-phenyl-1,3-dioxan-4-yl]propyl]piperidin-4-yl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide
SMILESCCn1c(CNC(=O)c2nc3cc[nH]c3nc2N)[n+](CC)c2ccc(C3CCN(C[C@H](O)[C@@H](O)[C@H]4CCOC(c5ccccc5)O4)CC3)cc21
InChIInChI=1S/C37H46N8O5/c1-3-44-27-11-10-25(20-28(27)45(4-2)31(44)21-40-36(48)32-34(38)42-35-26(41-32)12-16-39-35)23-13-17-43(18-14-23)22-29(46)33(47)30-15-19-49-37(50-30)24-8-6-5-7-9-24/h5-12,16,20,23,29-30,33,37,46-47H,3-4,13-15,17-19,21-22H2,1-2H3,(H3-,38,39,40,41,42,48)/p+1/t29-,30+,33+,37?/m0/s1
InChIKeyAPQMEXVQTGZPJP-PRUVKDNPSA-O
MW683.83 g/mol
LogP3.16
Rot. Bonds11

About 3-amino-N-[[5-[1-[(2S,3R)-2,3-dihydroxy-3-[(4R)-2-phenyl-1,3-dioxan-4-yl]propyl]piperidin-4-yl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide

3-amino-N-[[5-[1-[(2S,3R)-2,3-dihydroxy-3-[(4R)-2-phenyl-1,3-dioxan-4-yl]propyl]piperidin-4-yl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide (PubChem CID 146189045) has the molecular formula C37H47N8O5+ and a molecular weight of 683.83 g/mol. Its IUPAC name is 3-amino-N-[[5-[1-[(2S,3R)-2,3-dihydroxy-3-[(4R)-2-phenyl-1,3-dioxan-4-yl]propyl]piperidin-4-yl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[[5-[1-[(2S,3R)-2,3-dihydroxy-3-[(4R)-2-phenyl-1,3-dioxan-4-yl]propyl]piperidin-4-yl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide
PubChem CID146189045
Molecular FormulaC37H47N8O5+
Molecular Weight683.83 g/mol
Exact Mass683.37
IUPAC Name3-amino-N-[[5-[1-[(2S,3R)-2,3-dihydroxy-3-[(4R)-2-phenyl-1,3-dioxan-4-yl]propyl]piperidin-4-yl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide
SMILESCCn1c(CNC(=O)c2nc3cc[nH]c3nc2N)[n+](CC)c2ccc(C3CCN(C[C@H](O)[C@@H](O)[C@H]4CCOC(c5ccccc5)O4)CC3)cc21
InChIInChI=1S/C37H46N8O5/c1-3-44-27-11-10-25(20-28(27)45(4-2)31(44)21-40-36(48)32-34(38)42-35-26(41-32)12-16-39-35)23-13-17-43(18-14-23)22-29(46)33(47)30-15-19-49-37(50-30)24-8-6-5-7-9-24/h5-12,16,20,23,29-30,33,37,46-47H,3-4,13-15,17-19,21-22H2,1-2H3,(H3-,38,39,40,41,42,48)/p+1/t29-,30+,33+,37?/m0/s1
InChIKeyAPQMEXVQTGZPJP-PRUVKDNPSA-O
XLogP3.16
TPSA167.66 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500683.83
LogP ≤ 53.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-amino-N-[[5-[1-[(2S,3R)-2,3-dihydroxy-3-[(4R)-2-phenyl-1,3-dioxan-4-yl]propyl]piperidin-4-yl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[[5-[1-[(2S,3R)-2,3-dihydroxy-3-[(4R)-2-phenyl-1,3-dioxan-4-yl]propyl]piperidin-4-yl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-[[5-[1-[(2S,3R)-2,3-dihydroxy-3-[(4R)-2-phenyl-1,3-dioxan-4-yl]propyl]piperidin-4-yl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide (CID 146189045) is 3-amino-N-[[5-[1-[(2S,3R)-2,3-dihydroxy-3-[(4R)-2-phenyl-1,3-dioxan-4-yl]propyl]piperidin-4-yl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[[5-[1-[(2S,3R)-2,3-dihydroxy-3-[(4R)-2-phenyl-1,3-dioxan-4-yl]propyl]piperidin-4-yl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-[[5-[1-[(2S,3R)-2,3-dihydroxy-3-[(4R)-2-phenyl-1,3-dioxan-4-yl]propyl]piperidin-4-yl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide is CCn1c(CNC(=O)c2nc3cc[nH]c3nc2N)[n+](CC)c2ccc(C3CCN(C[C@H](O)[C@@H](O)[C@H]4CCOC(c5ccccc5)O4)CC3)cc21.
What is the InChIKey of 3-amino-N-[[5-[1-[(2S,3R)-2,3-dihydroxy-3-[(4R)-2-phenyl-1,3-dioxan-4-yl]propyl]piperidin-4-yl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide?
The InChIKey is APQMEXVQTGZPJP-PRUVKDNPSA-O. The full InChI is InChI=1S/C37H46N8O5/c1-3-44-27-11-10-25(20-28(27)45(4-2)31(44)21-40-36(48)32-34(38)42-35-26(41-32)12-16-39-35)23-13-17-43(18-14-23)22-29(46)33(47)30-15-19-49-37(50-30)24-8-6-5-7-9-24/h5-12,16,20,23,29-30,33,37,46-47H,3-4,13-15,17-19,21-22H2,1-2H3,(H3-,38,39,40,41,42,48)/p+1/t29-,30+,33+,37?/m0/s1.
What are the key properties of 3-amino-N-[[5-[1-[(2S,3R)-2,3-dihydroxy-3-[(4R)-2-phenyl-1,3-dioxan-4-yl]propyl]piperidin-4-yl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide?
3-amino-N-[[5-[1-[(2S,3R)-2,3-dihydroxy-3-[(4R)-2-phenyl-1,3-dioxan-4-yl]propyl]piperidin-4-yl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide has a molecular weight of 683.83 g/mol, XLogP of 3.16, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[[5-[1-[(2S,3R)-2,3-dihydroxy-3-[(4R)-2-phenyl-1,3-dioxan-4-yl]propyl]piperidin-4-yl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide is sourced from PubChem (CID 146189045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).