3-amino-N-[(3-benzyl-5-methoxy-1-methylbenzimidazol-1-ium-2-yl)methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide formate

C25H25N7O4 — CID 157378789

IUPAC3-amino-N-[(3-benzyl-5-methoxy-1-methylbenzimidazol-1-ium-2-yl)methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide formate
SMILESCOc1ccc2c(c1)n(Cc1ccccc1)c(CNC(=O)c1nc3cc[nH]c3nc1N)[n+]2C.O=C[O-]
InChIInChI=1S/C24H23N7O2.CH2O2/c1-30-18-9-8-16(33-2)12-19(18)31(14-15-6-4-3-5-7-15)20(30)13-27-24(32)21-22(25)29-23-17(28-21)10-11-26-23;2-1-3/h3-12H,13-14H2,1-2H3,(H3-,25,26,27,28,29,32);1H,(H,2,3)
InChIKeyBKQCFNYICQXDKP-UHFFFAOYSA-N
MW487.52 g/mol
LogP0.67
Rot. Bonds6

About 3-amino-N-[(3-benzyl-5-methoxy-1-methylbenzimidazol-1-ium-2-yl)methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide formate

3-amino-N-[(3-benzyl-5-methoxy-1-methylbenzimidazol-1-ium-2-yl)methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide formate (PubChem CID 157378789) has the molecular formula C25H25N7O4 and a molecular weight of 487.52 g/mol. Its IUPAC name is 3-amino-N-[(3-benzyl-5-methoxy-1-methylbenzimidazol-1-ium-2-yl)methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide formate.

Molecular Properties

Compound Name3-amino-N-[(3-benzyl-5-methoxy-1-methylbenzimidazol-1-ium-2-yl)methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide formate
PubChem CID157378789
Molecular FormulaC25H25N7O4
Molecular Weight487.52 g/mol
Exact Mass487.20
IUPAC Name3-amino-N-[(3-benzyl-5-methoxy-1-methylbenzimidazol-1-ium-2-yl)methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide formate
SMILESCOc1ccc2c(c1)n(Cc1ccccc1)c(CNC(=O)c1nc3cc[nH]c3nc1N)[n+]2C.O=C[O-]
InChIInChI=1S/C24H23N7O2.CH2O2/c1-30-18-9-8-16(33-2)12-19(18)31(14-15-6-4-3-5-7-15)20(30)13-27-24(32)21-22(25)29-23-17(28-21)10-11-26-23;2-1-3/h3-12H,13-14H2,1-2H3,(H3-,25,26,27,28,29,32);1H,(H,2,3)
InChIKeyBKQCFNYICQXDKP-UHFFFAOYSA-N
XLogP0.67
TPSA154.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.52
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[[(3-amino-5H-pyrrolo[2,3-b]pyrazine-2-carbonyl)amino]methyl]-3-ethyl-5-methoxybenzimidazol-1-ium-1-yl]acetic acid
CID 134560722
3-amino-N-[(3-ethyl-5-methoxy-1-methylbenzimidazol-1-ium-2-yl)methyl]-6-methyl-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide
CID 134560253
3-amino-N-[[3-ethyl-5-methoxy-1-(2-methylsulfanylethyl)benzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide
CID 139580770
3,5-diamino-6-chloro-N-[(3-ethyl-1-methyl-5-phenylmethoxybenzimidazol-1-ium-2-yl)methyl]pyrazine-2-carboxamide iodide
CID 53258606
methyl 3-amino-5H-pyrrolo[2,3-b]pyrazine-2-carboxylate
CID 134540913
3-amino-N-[(1,3-diethyl-5-piperidin-4-ylbenzimidazol-1-ium-2-yl)methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide
CID 139580852
2-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-5-methoxybenzimidazol-1-ium-1-yl]acetic acid bromide
CID 159963271
3-amino-N-[[1-benzyl-3-(2-oxo-2-piperidin-1-ylethyl)benzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide chloride
CID 139580987
3-amino-N-[[1,3-diethyl-5-(piperidin-4-ylcarbamoyl)benzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide;chloride;hydrochloride
CID 139581067
3-amino-N-[[5-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide;2,2,2-trifluoroacetate
CID 172865373
3,5-diamino-6-chloro-N-[(1-ethyl-5-methoxy-3-methylbenzimidazol-1-ium-2-yl)methyl]pyrazine-2-carboxamide iodide
CID 53257354
tert-butyl 4-[[2-[[(3-amino-5H-pyrrolo[2,3-b]pyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-carbonyl]amino]piperidine-1-carboxylate
CID 139580915

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(3-benzyl-5-methoxy-1-methylbenzimidazol-1-ium-2-yl)methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide formate?
The IUPAC name of 3-amino-N-[(3-benzyl-5-methoxy-1-methylbenzimidazol-1-ium-2-yl)methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide formate (CID 157378789) is 3-amino-N-[(3-benzyl-5-methoxy-1-methylbenzimidazol-1-ium-2-yl)methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide formate.
What is the SMILES notation for 3-amino-N-[(3-benzyl-5-methoxy-1-methylbenzimidazol-1-ium-2-yl)methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide formate?
The canonical SMILES for 3-amino-N-[(3-benzyl-5-methoxy-1-methylbenzimidazol-1-ium-2-yl)methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide formate is COc1ccc2c(c1)n(Cc1ccccc1)c(CNC(=O)c1nc3cc[nH]c3nc1N)[n+]2C.O=C[O-].
What is the InChIKey of 3-amino-N-[(3-benzyl-5-methoxy-1-methylbenzimidazol-1-ium-2-yl)methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide formate?
The InChIKey is BKQCFNYICQXDKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N7O2.CH2O2/c1-30-18-9-8-16(33-2)12-19(18)31(14-15-6-4-3-5-7-15)20(30)13-27-24(32)21-22(25)29-23-17(28-21)10-11-26-23;2-1-3/h3-12H,13-14H2,1-2H3,(H3-,25,26,27,28,29,32);1H,(H,2,3).
What are the key properties of 3-amino-N-[(3-benzyl-5-methoxy-1-methylbenzimidazol-1-ium-2-yl)methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide formate?
3-amino-N-[(3-benzyl-5-methoxy-1-methylbenzimidazol-1-ium-2-yl)methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide formate has a molecular weight of 487.52 g/mol, XLogP of 0.67, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(3-benzyl-5-methoxy-1-methylbenzimidazol-1-ium-2-yl)methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide formate is sourced from PubChem (CID 157378789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).