methyl 3-[[3-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]-1-methylpiperidin-1-ium-1-yl]methyl]benzoate

C21H28ClN8O3+ — CID 90073585

IUPACmethyl 3-[[3-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]-1-methylpiperidin-1-ium-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(C[N+]2(C)CCCC(/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)C2)c1
InChIInChI=1S/C21H27ClN8O3/c1-30(10-12-5-3-6-13(9-12)20(32)33-2)8-4-7-14(11-30)26-21(25)29-19(31)15-17(23)28-18(24)16(22)27-15/h3,5-6,9,14H,4,7-8,10-11H2,1-2H3,(H6-,23,24,25,26,28,29,31)/p+1
InChIKeyQNQZBVHAXKXVQV-UHFFFAOYSA-O
MW475.96 g/mol
LogP0.93
Rot. Bonds5

About methyl 3-[[3-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]-1-methylpiperidin-1-ium-1-yl]methyl]benzoate

methyl 3-[[3-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]-1-methylpiperidin-1-ium-1-yl]methyl]benzoate (PubChem CID 90073585) has the molecular formula C21H28ClN8O3+ and a molecular weight of 475.96 g/mol. Its IUPAC name is methyl 3-[[3-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]-1-methylpiperidin-1-ium-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]-1-methylpiperidin-1-ium-1-yl]methyl]benzoate
PubChem CID90073585
Molecular FormulaC21H28ClN8O3+
Molecular Weight475.96 g/mol
Exact Mass475.20
IUPAC Namemethyl 3-[[3-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]-1-methylpiperidin-1-ium-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(C[N+]2(C)CCCC(/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)C2)c1
InChIInChI=1S/C21H27ClN8O3/c1-30(10-12-5-3-6-13(9-12)20(32)33-2)8-4-7-14(11-30)26-21(25)29-19(31)15-17(23)28-18(24)16(22)27-15/h3,5-6,9,14H,4,7-8,10-11H2,1-2H3,(H6-,23,24,25,26,28,29,31)/p+1
InChIKeyQNQZBVHAXKXVQV-UHFFFAOYSA-O
XLogP0.93
TPSA171.60 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.96
LogP ≤ 50.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze methyl 3-[[3-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]-1-methylpiperidin-1-ium-1-yl]methyl]benzoate with MolForge

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Related Compounds

4-{4-[N''-(3,5-diamino-6-chloropyrazine-2-carbonyl)guanidino]-butyl}benzoic acid methyl ester
CID 11509999
4-[4-[[Amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]benzoic acid
CID 11611966
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl 3-(piperidin-1-ylmethyl)benzoate
CID 136026013
3,5-diamino-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl benzoate;dihydrochloride
CID 117595827
Methyl 3-[(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)methyl]benzoate
CID 10201741
Methyl 4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]benzoate;hydrochloride
CID 11547022
Methyl 4-[[[(cyanoamino)-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethylamino]methylidene]amino]methyl]benzoate
CID 14406038
Methyl 4-[[[(carbamoylamino)-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethylamino]methylidene]amino]methyl]benzoate
CID 14406040
Methyl 3-[(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl)methyl]benzoate
CID 23081933
Tert-butyl 4-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-ene-8-carbonyl]benzoate
CID 44179994
Methyl 4-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-ene-8-carbonyl]benzoate
CID 44180245
methyl 4-[[(N'-carbamoylcarbamimidoyl)-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]amino]methyl]benzoate
CID 57080169

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]-1-methylpiperidin-1-ium-1-yl]methyl]benzoate?
The IUPAC name of methyl 3-[[3-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]-1-methylpiperidin-1-ium-1-yl]methyl]benzoate (CID 90073585) is methyl 3-[[3-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]-1-methylpiperidin-1-ium-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-[[3-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]-1-methylpiperidin-1-ium-1-yl]methyl]benzoate?
The canonical SMILES for methyl 3-[[3-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]-1-methylpiperidin-1-ium-1-yl]methyl]benzoate is COC(=O)c1cccc(C[N+]2(C)CCCC(/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)C2)c1.
What is the InChIKey of methyl 3-[[3-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]-1-methylpiperidin-1-ium-1-yl]methyl]benzoate?
The InChIKey is QNQZBVHAXKXVQV-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H27ClN8O3/c1-30(10-12-5-3-6-13(9-12)20(32)33-2)8-4-7-14(11-30)26-21(25)29-19(31)15-17(23)28-18(24)16(22)27-15/h3,5-6,9,14H,4,7-8,10-11H2,1-2H3,(H6-,23,24,25,26,28,29,31)/p+1.
What are the key properties of methyl 3-[[3-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]-1-methylpiperidin-1-ium-1-yl]methyl]benzoate?
methyl 3-[[3-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]-1-methylpiperidin-1-ium-1-yl]methyl]benzoate has a molecular weight of 475.96 g/mol, XLogP of 0.93, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]-1-methylpiperidin-1-ium-1-yl]methyl]benzoate is sourced from PubChem (CID 90073585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).