morpholin-3-ylmethyl 2-[4-[3-[3-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1-[3-[4-[2-(morpholin-3-ylmethoxy)-2-oxoethoxy]phenyl]propyl]piperidin-1-ium-1-yl]propyl]phenoxy]acetate

C42H58ClN8O9+ — CID 123416426

IUPACmorpholin-3-ylmethyl 2-[4-[3-[3-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1-[3-[4-[2-(morpholin-3-ylmethoxy)-2-oxoethoxy]phenyl]propyl]piperidin-1-ium-1-yl]propyl]phenoxy]acetate
SMILESNc1nc(N)c(C(=O)NC2CCC[N+](CCCc3ccc(OCC(=O)OCC4COCCN4)cc3)(CCCc3ccc(OCC(=O)OCC4COCCN4)cc3)C2)nc1Cl
InChIInChI=1S/C42H57ClN8O9/c43-39-41(45)50-40(44)38(49-39)42(54)48-31-6-3-19-51(22-31,17-1-4-29-7-11-34(12-8-29)57-27-36(52)59-25-32-23-55-20-15-46-32)18-2-5-30-9-13-35(14-10-30)58-28-37(53)60-26-33-24-56-21-16-47-33/h7-14,31-33,46-47H,1-6,15-28H2,(H4-,44,45,48,50,54)/p+1
InChIKeyDZPMPAZRFYBBNX-UHFFFAOYSA-O
MW854.43 g/mol
LogP2.09
Rot. Bonds20

About morpholin-3-ylmethyl 2-[4-[3-[3-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1-[3-[4-[2-(morpholin-3-ylmethoxy)-2-oxoethoxy]phenyl]propyl]piperidin-1-ium-1-yl]propyl]phenoxy]acetate

morpholin-3-ylmethyl 2-[4-[3-[3-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1-[3-[4-[2-(morpholin-3-ylmethoxy)-2-oxoethoxy]phenyl]propyl]piperidin-1-ium-1-yl]propyl]phenoxy]acetate (PubChem CID 123416426) has the molecular formula C42H58ClN8O9+ and a molecular weight of 854.43 g/mol. Its IUPAC name is morpholin-3-ylmethyl 2-[4-[3-[3-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1-[3-[4-[2-(morpholin-3-ylmethoxy)-2-oxoethoxy]phenyl]propyl]piperidin-1-ium-1-yl]propyl]phenoxy]acetate.

Molecular Properties

Compound Namemorpholin-3-ylmethyl 2-[4-[3-[3-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1-[3-[4-[2-(morpholin-3-ylmethoxy)-2-oxoethoxy]phenyl]propyl]piperidin-1-ium-1-yl]propyl]phenoxy]acetate
PubChem CID123416426
Molecular FormulaC42H58ClN8O9+
Molecular Weight854.43 g/mol
Exact Mass853.40
IUPAC Namemorpholin-3-ylmethyl 2-[4-[3-[3-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1-[3-[4-[2-(morpholin-3-ylmethoxy)-2-oxoethoxy]phenyl]propyl]piperidin-1-ium-1-yl]propyl]phenoxy]acetate
SMILESNc1nc(N)c(C(=O)NC2CCC[N+](CCCc3ccc(OCC(=O)OCC4COCCN4)cc3)(CCCc3ccc(OCC(=O)OCC4COCCN4)cc3)C2)nc1Cl
InChIInChI=1S/C42H57ClN8O9/c43-39-41(45)50-40(44)38(49-39)42(54)48-31-6-3-19-51(22-31,17-1-4-29-7-11-34(12-8-29)57-27-36(52)59-25-32-23-55-20-15-46-32)18-2-5-30-9-13-35(14-10-30)58-28-37(53)60-26-33-24-56-21-16-47-33/h7-14,31-33,46-47H,1-6,15-28H2,(H4-,44,45,48,50,54)/p+1
InChIKeyDZPMPAZRFYBBNX-UHFFFAOYSA-O
XLogP2.09
TPSA220.50 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.43
LogP ≤ 52.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of morpholin-3-ylmethyl 2-[4-[3-[3-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1-[3-[4-[2-(morpholin-3-ylmethoxy)-2-oxoethoxy]phenyl]propyl]piperidin-1-ium-1-yl]propyl]phenoxy]acetate?
The IUPAC name of morpholin-3-ylmethyl 2-[4-[3-[3-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1-[3-[4-[2-(morpholin-3-ylmethoxy)-2-oxoethoxy]phenyl]propyl]piperidin-1-ium-1-yl]propyl]phenoxy]acetate (CID 123416426) is morpholin-3-ylmethyl 2-[4-[3-[3-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1-[3-[4-[2-(morpholin-3-ylmethoxy)-2-oxoethoxy]phenyl]propyl]piperidin-1-ium-1-yl]propyl]phenoxy]acetate.
What is the SMILES notation for morpholin-3-ylmethyl 2-[4-[3-[3-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1-[3-[4-[2-(morpholin-3-ylmethoxy)-2-oxoethoxy]phenyl]propyl]piperidin-1-ium-1-yl]propyl]phenoxy]acetate?
The canonical SMILES for morpholin-3-ylmethyl 2-[4-[3-[3-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1-[3-[4-[2-(morpholin-3-ylmethoxy)-2-oxoethoxy]phenyl]propyl]piperidin-1-ium-1-yl]propyl]phenoxy]acetate is Nc1nc(N)c(C(=O)NC2CCC[N+](CCCc3ccc(OCC(=O)OCC4COCCN4)cc3)(CCCc3ccc(OCC(=O)OCC4COCCN4)cc3)C2)nc1Cl.
What is the InChIKey of morpholin-3-ylmethyl 2-[4-[3-[3-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1-[3-[4-[2-(morpholin-3-ylmethoxy)-2-oxoethoxy]phenyl]propyl]piperidin-1-ium-1-yl]propyl]phenoxy]acetate?
The InChIKey is DZPMPAZRFYBBNX-UHFFFAOYSA-O. The full InChI is InChI=1S/C42H57ClN8O9/c43-39-41(45)50-40(44)38(49-39)42(54)48-31-6-3-19-51(22-31,17-1-4-29-7-11-34(12-8-29)57-27-36(52)59-25-32-23-55-20-15-46-32)18-2-5-30-9-13-35(14-10-30)58-28-37(53)60-26-33-24-56-21-16-47-33/h7-14,31-33,46-47H,1-6,15-28H2,(H4-,44,45,48,50,54)/p+1.
What are the key properties of morpholin-3-ylmethyl 2-[4-[3-[3-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1-[3-[4-[2-(morpholin-3-ylmethoxy)-2-oxoethoxy]phenyl]propyl]piperidin-1-ium-1-yl]propyl]phenoxy]acetate?
morpholin-3-ylmethyl 2-[4-[3-[3-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1-[3-[4-[2-(morpholin-3-ylmethoxy)-2-oxoethoxy]phenyl]propyl]piperidin-1-ium-1-yl]propyl]phenoxy]acetate has a molecular weight of 854.43 g/mol, XLogP of 2.09, 20 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for morpholin-3-ylmethyl 2-[4-[3-[3-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1-[3-[4-[2-(morpholin-3-ylmethoxy)-2-oxoethoxy]phenyl]propyl]piperidin-1-ium-1-yl]propyl]phenoxy]acetate is sourced from PubChem (CID 123416426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).