N-(3-amino-5H-pyrrolo[2,3-b]pyrazin-2-yl)-N-[[1-benzyl-3-(2-oxo-2-piperidin-1-ylethyl)benzimidazol-1-ium-2-yl]methyl]formamide

C29H31N8O2+ — CID 139580986

IUPACN-(3-amino-5H-pyrrolo[2,3-b]pyrazin-2-yl)-N-[[1-benzyl-3-(2-oxo-2-piperidin-1-ylethyl)benzimidazol-1-ium-2-yl]methyl]formamide
SMILESNc1nc2[nH]ccc2nc1N(C=O)Cc1n(CC(=O)N2CCCCC2)c2ccccc2[n+]1Cc1ccccc1
InChIInChI=1S/C29H31N8O2/c30-27-29(32-22-13-14-31-28(22)33-27)35(20-38)18-25-36(17-21-9-3-1-4-10-21)23-11-5-6-12-24(23)37(25)19-26(39)34-15-7-2-8-16-34/h1,3-6,9-14,20H,2,7-8,15-19H2,(H3,30,31,33)/q+1
InChIKeyQLPARDTUCIDXPV-UHFFFAOYSA-N
MW523.62 g/mol
LogP3.01
Rot. Bonds8

About N-(3-amino-5H-pyrrolo[2,3-b]pyrazin-2-yl)-N-[[1-benzyl-3-(2-oxo-2-piperidin-1-ylethyl)benzimidazol-1-ium-2-yl]methyl]formamide

N-(3-amino-5H-pyrrolo[2,3-b]pyrazin-2-yl)-N-[[1-benzyl-3-(2-oxo-2-piperidin-1-ylethyl)benzimidazol-1-ium-2-yl]methyl]formamide (PubChem CID 139580986) has the molecular formula C29H31N8O2+ and a molecular weight of 523.62 g/mol. Its IUPAC name is N-(3-amino-5H-pyrrolo[2,3-b]pyrazin-2-yl)-N-[[1-benzyl-3-(2-oxo-2-piperidin-1-ylethyl)benzimidazol-1-ium-2-yl]methyl]formamide.

Molecular Properties

Compound NameN-(3-amino-5H-pyrrolo[2,3-b]pyrazin-2-yl)-N-[[1-benzyl-3-(2-oxo-2-piperidin-1-ylethyl)benzimidazol-1-ium-2-yl]methyl]formamide
PubChem CID139580986
Molecular FormulaC29H31N8O2+
Molecular Weight523.62 g/mol
Exact Mass523.26
IUPAC NameN-(3-amino-5H-pyrrolo[2,3-b]pyrazin-2-yl)-N-[[1-benzyl-3-(2-oxo-2-piperidin-1-ylethyl)benzimidazol-1-ium-2-yl]methyl]formamide
SMILESNc1nc2[nH]ccc2nc1N(C=O)Cc1n(CC(=O)N2CCCCC2)c2ccccc2[n+]1Cc1ccccc1
InChIInChI=1S/C29H31N8O2/c30-27-29(32-22-13-14-31-28(22)33-27)35(20-38)18-25-36(17-21-9-3-1-4-10-21)23-11-5-6-12-24(23)37(25)19-26(39)34-15-7-2-8-16-34/h1,3-6,9-14,20H,2,7-8,15-19H2,(H3,30,31,33)/q+1
InChIKeyQLPARDTUCIDXPV-UHFFFAOYSA-N
XLogP3.01
TPSA117.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.62
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-(3-amino-5H-pyrrolo[2,3-b]pyrazin-2-yl)-N-[[1-benzyl-3-(2-oxo-2-piperidin-1-ylethyl)benzimidazol-1-ium-2-yl]methyl]formamide with MolForge

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Related Compounds

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
2-(2-benzylbenzimidazol-1-yl)-1-pyrrolidin-1-ylethanone
CID 16995636
(4R)-4-[1-[2-(azepan-1-yl)-2-oxoethyl]benzimidazol-2-yl]-1-cyclopropylpyrrolidin-2-one
CID 39730145
2-[2-(methylamino)benzimidazol-1-yl]-1-piperidin-1-ylethanone
CID 82359384
1-(azepan-1-yl)-2-(2-cyclohexylbenzimidazol-1-yl)ethanone
CID 16996658
2-(2-cyclohexylbenzimidazol-1-yl)-1-piperidin-1-ylethanone
CID 16996660
4-[1-[2-(azepan-1-yl)-2-oxoethyl]benzimidazol-2-yl]-1-(2-phenylethyl)pyrrolidin-2-one
CID 17005823
1-pyrrolidin-1-yl-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone
CID 1477753
(4S)-4-[1-[2-(azepan-1-yl)-2-oxoethyl]benzimidazol-2-yl]-1-(4-ethylphenyl)pyrrolidin-2-one
CID 39115887
2-[2-[2-(azepan-1-yl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-1-piperidin-1-ylethanone
CID 3224716
2-carbazol-9-yl-1-pyrrolidin-1-ylethanone
CID 67925935
2-(3-amino-5-benzylsulfanyl-1,2,4-triazol-4-yl)-1-pyrrolidin-1-ylethanone
CID 9145896

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-5H-pyrrolo[2,3-b]pyrazin-2-yl)-N-[[1-benzyl-3-(2-oxo-2-piperidin-1-ylethyl)benzimidazol-1-ium-2-yl]methyl]formamide?
The IUPAC name of N-(3-amino-5H-pyrrolo[2,3-b]pyrazin-2-yl)-N-[[1-benzyl-3-(2-oxo-2-piperidin-1-ylethyl)benzimidazol-1-ium-2-yl]methyl]formamide (CID 139580986) is N-(3-amino-5H-pyrrolo[2,3-b]pyrazin-2-yl)-N-[[1-benzyl-3-(2-oxo-2-piperidin-1-ylethyl)benzimidazol-1-ium-2-yl]methyl]formamide.
What is the SMILES notation for N-(3-amino-5H-pyrrolo[2,3-b]pyrazin-2-yl)-N-[[1-benzyl-3-(2-oxo-2-piperidin-1-ylethyl)benzimidazol-1-ium-2-yl]methyl]formamide?
The canonical SMILES for N-(3-amino-5H-pyrrolo[2,3-b]pyrazin-2-yl)-N-[[1-benzyl-3-(2-oxo-2-piperidin-1-ylethyl)benzimidazol-1-ium-2-yl]methyl]formamide is Nc1nc2[nH]ccc2nc1N(C=O)Cc1n(CC(=O)N2CCCCC2)c2ccccc2[n+]1Cc1ccccc1.
What is the InChIKey of N-(3-amino-5H-pyrrolo[2,3-b]pyrazin-2-yl)-N-[[1-benzyl-3-(2-oxo-2-piperidin-1-ylethyl)benzimidazol-1-ium-2-yl]methyl]formamide?
The InChIKey is QLPARDTUCIDXPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N8O2/c30-27-29(32-22-13-14-31-28(22)33-27)35(20-38)18-25-36(17-21-9-3-1-4-10-21)23-11-5-6-12-24(23)37(25)19-26(39)34-15-7-2-8-16-34/h1,3-6,9-14,20H,2,7-8,15-19H2,(H3,30,31,33)/q+1.
What are the key properties of N-(3-amino-5H-pyrrolo[2,3-b]pyrazin-2-yl)-N-[[1-benzyl-3-(2-oxo-2-piperidin-1-ylethyl)benzimidazol-1-ium-2-yl]methyl]formamide?
N-(3-amino-5H-pyrrolo[2,3-b]pyrazin-2-yl)-N-[[1-benzyl-3-(2-oxo-2-piperidin-1-ylethyl)benzimidazol-1-ium-2-yl]methyl]formamide has a molecular weight of 523.62 g/mol, XLogP of 3.01, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-5H-pyrrolo[2,3-b]pyrazin-2-yl)-N-[[1-benzyl-3-(2-oxo-2-piperidin-1-ylethyl)benzimidazol-1-ium-2-yl]methyl]formamide is sourced from PubChem (CID 139580986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).