3,5-diamino-6-chloro-N-[N'-[(3S)-1-[(4-methoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]pyrazine-2-carboxamide chloride

C21H28Cl2N8O2 — CID 90073393

IUPAC3,5-diamino-6-chloro-N-[N'-[(3S)-1-[(4-methoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]pyrazine-2-carboxamide chloride
SMILESCOc1ccc(C[N+]23CCC(CC2)[C@H](/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)C3)cc1.[Cl-]
InChIInChI=1S/C21H27ClN8O2.ClH/c1-32-14-4-2-12(3-5-14)10-30-8-6-13(7-9-30)15(11-30)26-21(25)29-20(31)16-18(23)28-19(24)17(22)27-16;/h2-5,13,15H,6-11H2,1H3,(H6-,23,24,25,26,28,29,31);1H/t13?,15-,30?;/m1./s1
InChIKeyGKTIBYMNBMYGJD-LCOWWDMOSA-N
MW495.42 g/mol
LogP-1.84
Rot. Bonds5

About 3,5-diamino-6-chloro-N-[N'-[(3S)-1-[(4-methoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]pyrazine-2-carboxamide chloride

3,5-diamino-6-chloro-N-[N'-[(3S)-1-[(4-methoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]pyrazine-2-carboxamide chloride (PubChem CID 90073393) has the molecular formula C21H28Cl2N8O2 and a molecular weight of 495.42 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[N'-[(3S)-1-[(4-methoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]pyrazine-2-carboxamide chloride.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-[N'-[(3S)-1-[(4-methoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]pyrazine-2-carboxamide chloride
PubChem CID90073393
Molecular FormulaC21H28Cl2N8O2
Molecular Weight495.42 g/mol
Exact Mass494.17
IUPAC Name3,5-diamino-6-chloro-N-[N'-[(3S)-1-[(4-methoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]pyrazine-2-carboxamide chloride
SMILESCOc1ccc(C[N+]23CCC(CC2)[C@H](/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)C3)cc1.[Cl-]
InChIInChI=1S/C21H27ClN8O2.ClH/c1-32-14-4-2-12(3-5-14)10-30-8-6-13(7-9-30)15(11-30)26-21(25)29-20(31)16-18(23)28-19(24)17(22)27-16;/h2-5,13,15H,6-11H2,1H3,(H6-,23,24,25,26,28,29,31);1H/t13?,15-,30?;/m1./s1
InChIKeyGKTIBYMNBMYGJD-LCOWWDMOSA-N
XLogP-1.84
TPSA154.53 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.42
LogP ≤ 5-1.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-chloro-N-[N'-[(3S)-1-[(4-methoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]pyrazine-2-carboxamide chloride?
The IUPAC name of 3,5-diamino-6-chloro-N-[N'-[(3S)-1-[(4-methoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]pyrazine-2-carboxamide chloride (CID 90073393) is 3,5-diamino-6-chloro-N-[N'-[(3S)-1-[(4-methoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]pyrazine-2-carboxamide chloride.
What is the SMILES notation for 3,5-diamino-6-chloro-N-[N'-[(3S)-1-[(4-methoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]pyrazine-2-carboxamide chloride?
The canonical SMILES for 3,5-diamino-6-chloro-N-[N'-[(3S)-1-[(4-methoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]pyrazine-2-carboxamide chloride is COc1ccc(C[N+]23CCC(CC2)[C@H](/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)C3)cc1.[Cl-].
What is the InChIKey of 3,5-diamino-6-chloro-N-[N'-[(3S)-1-[(4-methoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]pyrazine-2-carboxamide chloride?
The InChIKey is GKTIBYMNBMYGJD-LCOWWDMOSA-N. The full InChI is InChI=1S/C21H27ClN8O2.ClH/c1-32-14-4-2-12(3-5-14)10-30-8-6-13(7-9-30)15(11-30)26-21(25)29-20(31)16-18(23)28-19(24)17(22)27-16;/h2-5,13,15H,6-11H2,1H3,(H6-,23,24,25,26,28,29,31);1H/t13?,15-,30?;/m1./s1.
What are the key properties of 3,5-diamino-6-chloro-N-[N'-[(3S)-1-[(4-methoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]pyrazine-2-carboxamide chloride?
3,5-diamino-6-chloro-N-[N'-[(3S)-1-[(4-methoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]pyrazine-2-carboxamide chloride has a molecular weight of 495.42 g/mol, XLogP of -1.84, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-6-chloro-N-[N'-[(3S)-1-[(4-methoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]pyrazine-2-carboxamide chloride is sourced from PubChem (CID 90073393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).