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

C29H31ClN8O2 — CID 139580987

IUPAC3-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
SMILESNc1nc2[nH]ccc2nc1C(=O)NCc1n(CC(=O)N2CCCCC2)c2ccccc2[n+]1Cc1ccccc1.[Cl-]
InChIInChI=1S/C29H30N8O2.ClH/c30-27-26(33-21-13-14-31-28(21)34-27)29(39)32-17-24-36(18-20-9-3-1-4-10-20)22-11-5-6-12-23(22)37(24)19-25(38)35-15-7-2-8-16-35;/h1,3-6,9-14H,2,7-8,15-19H2,(H3-,30,31,32,33,34,39);1H
InChIKeySQFOEXSJRPBDIR-UHFFFAOYSA-N
MW559.07 g/mol
LogP-0.22
Rot. Bonds7

About 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

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 (PubChem CID 139580987) has the molecular formula C29H31ClN8O2 and a molecular weight of 559.07 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID139580987
Molecular FormulaC29H31ClN8O2
Molecular Weight559.07 g/mol
Exact Mass558.23
IUPAC Name3-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
SMILESNc1nc2[nH]ccc2nc1C(=O)NCc1n(CC(=O)N2CCCCC2)c2ccccc2[n+]1Cc1ccccc1.[Cl-]
InChIInChI=1S/C29H30N8O2.ClH/c30-27-26(33-21-13-14-31-28(21)34-27)29(39)32-17-24-36(18-20-9-3-1-4-10-20)22-11-5-6-12-23(22)37(24)19-25(38)35-15-7-2-8-16-35;/h1,3-6,9-14H,2,7-8,15-19H2,(H3-,30,31,32,33,34,39);1H
InChIKeySQFOEXSJRPBDIR-UHFFFAOYSA-N
XLogP-0.22
TPSA125.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.07
LogP ≤ 5-0.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
N-[[1-[2-(azepan-1-yl)-2-oxoethyl]benzimidazol-2-yl]methyl]benzamide
CID 17006753
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
N-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]methyl]furan-2-carboxamide
CID 16973964
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
3,5-diamino-6-chloro-N-[(1,3-diethylbenzimidazol-3-ium-2-yl)methyl]pyrazine-2-carboxamide
CID 53258353
3-amino-N-[[1,3-diethyl-5-[1-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]piperidin-4-yl]benzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide
CID 156509550
N-[[1-[2-(azepan-1-yl)-2-oxoethyl]benzimidazol-2-yl]methyl]pyridine-2-carboxamide
CID 16966639
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
2-(2-benzylbenzimidazol-1-yl)-1-pyrrolidin-1-ylethanone
CID 16995636
N-[[1-[2-(azepan-1-yl)-2-oxoethyl]benzimidazol-2-yl]methyl]-2-chlorobenzamide
CID 17007549
N-[[1-(2-oxo-2-piperidin-1-ylethyl)benzimidazol-2-yl]methyl]acetamide
CID 17006020

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Nc1nc2[nH]ccc2nc1C(=O)NCc1n(CC(=O)N2CCCCC2)c2ccccc2[n+]1Cc1ccccc1.[Cl-].
What is the InChIKey of 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?
The InChIKey is SQFOEXSJRPBDIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N8O2.ClH/c30-27-26(33-21-13-14-31-28(21)34-27)29(39)32-17-24-36(18-20-9-3-1-4-10-20)22-11-5-6-12-23(22)37(24)19-25(38)35-15-7-2-8-16-35;/h1,3-6,9-14H,2,7-8,15-19H2,(H3-,30,31,32,33,34,39);1H.
What are the key properties of 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?
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 has a molecular weight of 559.07 g/mol, XLogP of -0.22, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139580987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).