3-amino-N-[(1,3-diethyl-5-piperidin-4-ylbenzimidazol-1-ium-2-yl)methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide

C24H31N8O+ — CID 139580852

IUPAC3-amino-N-[(1,3-diethyl-5-piperidin-4-ylbenzimidazol-1-ium-2-yl)methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide
SMILESCCn1c(CNC(=O)c2nc3cc[nH]c3nc2N)[n+](CC)c2ccc(C3CCNCC3)cc21
InChIInChI=1S/C24H30N8O/c1-3-31-18-6-5-16(15-7-10-26-11-8-15)13-19(18)32(4-2)20(31)14-28-24(33)21-22(25)30-23-17(29-21)9-12-27-23/h5-6,9,12-13,15,26H,3-4,7-8,10-11,14H2,1-2H3,(H3-,25,27,28,29,30,33)/p+1
InChIKeyZFIRRQGRMPREAT-UHFFFAOYSA-O
MW447.57 g/mol
LogP2.22
Rot. Bonds6

About 3-amino-N-[(1,3-diethyl-5-piperidin-4-ylbenzimidazol-1-ium-2-yl)methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide

3-amino-N-[(1,3-diethyl-5-piperidin-4-ylbenzimidazol-1-ium-2-yl)methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide (PubChem CID 139580852) has the molecular formula C24H31N8O+ and a molecular weight of 447.57 g/mol. Its IUPAC name is 3-amino-N-[(1,3-diethyl-5-piperidin-4-ylbenzimidazol-1-ium-2-yl)methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[(1,3-diethyl-5-piperidin-4-ylbenzimidazol-1-ium-2-yl)methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide
PubChem CID139580852
Molecular FormulaC24H31N8O+
Molecular Weight447.57 g/mol
Exact Mass447.26
IUPAC Name3-amino-N-[(1,3-diethyl-5-piperidin-4-ylbenzimidazol-1-ium-2-yl)methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide
SMILESCCn1c(CNC(=O)c2nc3cc[nH]c3nc2N)[n+](CC)c2ccc(C3CCNCC3)cc21
InChIInChI=1S/C24H30N8O/c1-3-31-18-6-5-16(15-7-10-26-11-8-15)13-19(18)32(4-2)20(31)14-28-24(33)21-22(25)30-23-17(29-21)9-12-27-23/h5-6,9,12-13,15,26H,3-4,7-8,10-11,14H2,1-2H3,(H3-,25,27,28,29,30,33)/p+1
InChIKeyZFIRRQGRMPREAT-UHFFFAOYSA-O
XLogP2.22
TPSA117.53 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.57
LogP ≤ 52.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-[[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
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
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
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
3-amino-N-[[5-[2-[4-[bis(2,3,4,5,6-pentahydroxyhexyl)amino]piperidin-1-yl]ethylcarbamoyl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide
CID 139348110
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-[[3-ethyl-5-methoxy-1-[2-oxo-2-(piperidin-4-ylamino)ethyl]benzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide
CID 122417607
3,5-diamino-6-chloro-N-[(1,3-diethylbenzimidazol-3-ium-2-yl)methyl]pyrazine-2-carboxamide
CID 53258353
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
2-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-1-ium-5-yl]methylamino]acetate
CID 140663858
3-amino-N-[[5-[4-[bis(2,3,4,5,6-pentahydroxyhexyl)amino]piperidine-1-carbonyl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-7-bromo-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide
CID 139580882

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(1,3-diethyl-5-piperidin-4-ylbenzimidazol-1-ium-2-yl)methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide?
The IUPAC name of 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) is 3-amino-N-[(1,3-diethyl-5-piperidin-4-ylbenzimidazol-1-ium-2-yl)methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[(1,3-diethyl-5-piperidin-4-ylbenzimidazol-1-ium-2-yl)methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-[(1,3-diethyl-5-piperidin-4-ylbenzimidazol-1-ium-2-yl)methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide is CCn1c(CNC(=O)c2nc3cc[nH]c3nc2N)[n+](CC)c2ccc(C3CCNCC3)cc21.
What is the InChIKey of 3-amino-N-[(1,3-diethyl-5-piperidin-4-ylbenzimidazol-1-ium-2-yl)methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide?
The InChIKey is ZFIRRQGRMPREAT-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H30N8O/c1-3-31-18-6-5-16(15-7-10-26-11-8-15)13-19(18)32(4-2)20(31)14-28-24(33)21-22(25)30-23-17(29-21)9-12-27-23/h5-6,9,12-13,15,26H,3-4,7-8,10-11,14H2,1-2H3,(H3-,25,27,28,29,30,33)/p+1.
What are the key properties of 3-amino-N-[(1,3-diethyl-5-piperidin-4-ylbenzimidazol-1-ium-2-yl)methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide?
3-amino-N-[(1,3-diethyl-5-piperidin-4-ylbenzimidazol-1-ium-2-yl)methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide has a molecular weight of 447.57 g/mol, XLogP of 2.22, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(1,3-diethyl-5-piperidin-4-ylbenzimidazol-1-ium-2-yl)methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide is sourced from PubChem (CID 139580852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).