3,5-diamino-N-[(3S)-1,1-bis[3-[4-[2-oxo-2-(2-pyridin-2-ylethylamino)ethoxy]phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide;chloride;hydrochloride

C46H57Cl3N10O5 — CID 122186868

IUPAC3,5-diamino-N-[(3S)-1,1-bis[3-[4-[2-oxo-2-(2-pyridin-2-ylethylamino)ethoxy]phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide;chloride;hydrochloride
SMILESCl.Nc1nc(N)c(C(=O)N[C@H]2CCC[N+](CCCc3ccc(OCC(=O)NCCc4ccccn4)cc3)(CCCc3ccc(OCC(=O)NCCc4ccccn4)cc3)C2)nc1Cl.[Cl-]
InChIInChI=1S/C46H55ClN10O5.2ClH/c47-43-45(49)56-44(48)42(55-43)46(60)54-37-12-7-29-57(30-37,27-5-8-33-13-17-38(18-14-33)61-31-40(58)52-25-21-35-10-1-3-23-50-35)28-6-9-34-15-19-39(20-16-34)62-32-41(59)53-26-22-36-11-2-4-24-51-36;;/h1-4,10-11,13-20,23-24,37H,5-9,12,21-22,25-32H2,(H6-,48,49,52,53,54,56,58,59,60);2*1H/t37-;;/m0../s1
InChIKeyWXJJQILQQVNFKH-SHRURHRBSA-N
MW936.39 g/mol
LogP1.96
Rot. Bonds22

About 3,5-diamino-N-[(3S)-1,1-bis[3-[4-[2-oxo-2-(2-pyridin-2-ylethylamino)ethoxy]phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide;chloride;hydrochloride

3,5-diamino-N-[(3S)-1,1-bis[3-[4-[2-oxo-2-(2-pyridin-2-ylethylamino)ethoxy]phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide;chloride;hydrochloride (PubChem CID 122186868) has the molecular formula C46H57Cl3N10O5 and a molecular weight of 936.39 g/mol. Its IUPAC name is 3,5-diamino-N-[(3S)-1,1-bis[3-[4-[2-oxo-2-(2-pyridin-2-ylethylamino)ethoxy]phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide;chloride;hydrochloride.

Molecular Properties

Compound Name3,5-diamino-N-[(3S)-1,1-bis[3-[4-[2-oxo-2-(2-pyridin-2-ylethylamino)ethoxy]phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide;chloride;hydrochloride
PubChem CID122186868
Molecular FormulaC46H57Cl3N10O5
Molecular Weight936.39 g/mol
Exact Mass934.36
IUPAC Name3,5-diamino-N-[(3S)-1,1-bis[3-[4-[2-oxo-2-(2-pyridin-2-ylethylamino)ethoxy]phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide;chloride;hydrochloride
SMILESCl.Nc1nc(N)c(C(=O)N[C@H]2CCC[N+](CCCc3ccc(OCC(=O)NCCc4ccccn4)cc3)(CCCc3ccc(OCC(=O)NCCc4ccccn4)cc3)C2)nc1Cl.[Cl-]
InChIInChI=1S/C46H55ClN10O5.2ClH/c47-43-45(49)56-44(48)42(55-43)46(60)54-37-12-7-29-57(30-37,27-5-8-33-13-17-38(18-14-33)61-31-40(58)52-25-21-35-10-1-3-23-50-35)28-6-9-34-15-19-39(20-16-34)62-32-41(59)53-26-22-36-11-2-4-24-51-36;;/h1-4,10-11,13-20,23-24,37H,5-9,12,21-22,25-32H2,(H6-,48,49,52,53,54,56,58,59,60);2*1H/t37-;;/m0../s1
InChIKeyWXJJQILQQVNFKH-SHRURHRBSA-N
XLogP1.96
TPSA209.36 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500936.39
LogP ≤ 51.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3,5-diamino-N-[(3S)-1,1-bis[3-[4-[2-oxo-2-(2-pyridin-2-ylethylamino)ethoxy]phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide;chloride;hydrochloride with MolForge

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Related Compounds

3-amino-6-[4-(2-piperidin-1-ylethoxy)phenyl]-N-pyridin-3-ylpyrazine-2-carboxamide
CID 10139085
3,5-diamino-N-[(3S)-1,1-bis[3-[4-[2-(3-hydroxypropylamino)-2-oxoethoxy]phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide chloride
CID 122186867
3,5-diamino-N-[(3S)-1,1-bis[3-[4-[2-(2-imidazol-1-ylethylamino)-2-oxoethoxy]phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide;chloride;hydrochloride
CID 122186866
2-[4-[2-(2,4-dioxo-1,3-dipropyl-7,8-dihydro-6H-purino[7,8-a]pyrimidin-9-yl)ethyl]phenoxy]-N-(2-pyridin-2-ylethyl)acetamide
CID 145980225
2-[4-[2-(1,3-dibutyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-9-yl)ethyl]phenoxy]-N-(2-pyridin-2-ylethyl)acetamide
CID 145987987
2-(4-Ethylphenoxy)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]ethanone
CID 119098981
US9656988, Example 124
CID 118114793
3-amino-6-[3-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]-N-pyridin-3-ylpyrazine-2-carboxamide
CID 10027898
3-amino-6-[2,5-difluoro-4-(2-morpholin-4-ylethoxy)phenyl]-N-pyridin-3-ylpyrazine-2-carboxamide
CID 10141347
3-amino-N-[(3S)-piperidin-3-yl]-6-[3-[[[2-[4-(trifluoromethoxy)phenoxy]acetyl]amino]methyl]phenyl]pyrazine-2-carboxamide
CID 68651011
4-[2-[4-[5-Amino-6-(pyridin-3-ylcarbamoyl)pyrazin-2-yl]-2,5-difluorophenoxy]ethyl]piperazine-1-carboxylic acid
CID 69643804
3-amino-6-[2,5-difluoro-4-(2-piperazin-1-ylethoxy)phenyl]-N-pyridin-3-ylpyrazine-2-carboxamide
CID 69643982

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-N-[(3S)-1,1-bis[3-[4-[2-oxo-2-(2-pyridin-2-ylethylamino)ethoxy]phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide;chloride;hydrochloride?
The IUPAC name of 3,5-diamino-N-[(3S)-1,1-bis[3-[4-[2-oxo-2-(2-pyridin-2-ylethylamino)ethoxy]phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide;chloride;hydrochloride (CID 122186868) is 3,5-diamino-N-[(3S)-1,1-bis[3-[4-[2-oxo-2-(2-pyridin-2-ylethylamino)ethoxy]phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide;chloride;hydrochloride.
What is the SMILES notation for 3,5-diamino-N-[(3S)-1,1-bis[3-[4-[2-oxo-2-(2-pyridin-2-ylethylamino)ethoxy]phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide;chloride;hydrochloride?
The canonical SMILES for 3,5-diamino-N-[(3S)-1,1-bis[3-[4-[2-oxo-2-(2-pyridin-2-ylethylamino)ethoxy]phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide;chloride;hydrochloride is Cl.Nc1nc(N)c(C(=O)N[C@H]2CCC[N+](CCCc3ccc(OCC(=O)NCCc4ccccn4)cc3)(CCCc3ccc(OCC(=O)NCCc4ccccn4)cc3)C2)nc1Cl.[Cl-].
What is the InChIKey of 3,5-diamino-N-[(3S)-1,1-bis[3-[4-[2-oxo-2-(2-pyridin-2-ylethylamino)ethoxy]phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide;chloride;hydrochloride?
The InChIKey is WXJJQILQQVNFKH-SHRURHRBSA-N. The full InChI is InChI=1S/C46H55ClN10O5.2ClH/c47-43-45(49)56-44(48)42(55-43)46(60)54-37-12-7-29-57(30-37,27-5-8-33-13-17-38(18-14-33)61-31-40(58)52-25-21-35-10-1-3-23-50-35)28-6-9-34-15-19-39(20-16-34)62-32-41(59)53-26-22-36-11-2-4-24-51-36;;/h1-4,10-11,13-20,23-24,37H,5-9,12,21-22,25-32H2,(H6-,48,49,52,53,54,56,58,59,60);2*1H/t37-;;/m0../s1.
What are the key properties of 3,5-diamino-N-[(3S)-1,1-bis[3-[4-[2-oxo-2-(2-pyridin-2-ylethylamino)ethoxy]phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide;chloride;hydrochloride?
3,5-diamino-N-[(3S)-1,1-bis[3-[4-[2-oxo-2-(2-pyridin-2-ylethylamino)ethoxy]phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide;chloride;hydrochloride has a molecular weight of 936.39 g/mol, XLogP of 1.96, 22 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-N-[(3S)-1,1-bis[3-[4-[2-oxo-2-(2-pyridin-2-ylethylamino)ethoxy]phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide;chloride;hydrochloride is sourced from PubChem (CID 122186868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).