[2-[2-[3-[4-[3-(2-amino-4-pyridinyl)propylimino]-7-(methylaminomethyl)spiro[3,5,14-triaza-1-azoniatetracyclo[8.6.0.02,7.011,15]hexadeca-11,13,15-triene-6,3'-cyclohexane]-1'-yl]oxy-4-hydroxyphenyl]ethyl]-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]oxan-4-yl] acetate

C55H68N9O8+ — CID 163160393

IUPAC[2-[2-[3-[4-[3-(2-amino-4-pyridinyl)propylimino]-7-(methylaminomethyl)spiro[3,5,14-triaza-1-azoniatetracyclo[8.6.0.02,7.011,15]hexadeca-11,13,15-triene-6,3'-cyclohexane]-1'-yl]oxy-4-hydroxyphenyl]ethyl]-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]oxan-4-yl] acetate
SMILESCNCC12CCC3C4=CC=NC4=C[NH+]3C1N/C(=N\CCCc1ccnc(N)c1)NC21CCCC(Oc2cc(CCC3CC(OC(C)=O)CC(c4cc(O)c(O)c(OCCc5cccnc5)c4)O3)ccc2O)C1
InChIInChI=1S/C55H67N9O8/c1-34(65)70-41-28-39(71-47(29-41)38-26-46(67)51(68)49(27-38)69-23-16-37-7-4-19-58-31-37)11-9-36-10-12-45(66)48(24-36)72-40-8-3-17-55(30-40)54(33-57-2)18-13-44-42-15-22-59-43(42)32-64(44)52(54)62-53(63-55)61-20-5-6-35-14-21-60-50(56)25-35/h4,7,10,12,14-15,19,21-22,24-27,31-32,39-41,44,47,52,57,66-68H,3,5-6,8-9,11,13,16-18,20,23,28-30,33H2,1-2H3,(H2,56,60)(H2,61,62,63)/p+1
InChIKeyQTJVWSQRZLKDSF-UHFFFAOYSA-O
MW983.20 g/mol
LogP5.27
Rot. Bonds17

About [2-[2-[3-[4-[3-(2-amino-4-pyridinyl)propylimino]-7-(methylaminomethyl)spiro[3,5,14-triaza-1-azoniatetracyclo[8.6.0.02,7.011,15]hexadeca-11,13,15-triene-6,3'-cyclohexane]-1'-yl]oxy-4-hydroxyphenyl]ethyl]-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]oxan-4-yl] acetate

[2-[2-[3-[4-[3-(2-amino-4-pyridinyl)propylimino]-7-(methylaminomethyl)spiro[3,5,14-triaza-1-azoniatetracyclo[8.6.0.02,7.011,15]hexadeca-11,13,15-triene-6,3'-cyclohexane]-1'-yl]oxy-4-hydroxyphenyl]ethyl]-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]oxan-4-yl] acetate (PubChem CID 163160393) has the molecular formula C55H68N9O8+ and a molecular weight of 983.20 g/mol. Its IUPAC name is [2-[2-[3-[4-[3-(2-amino-4-pyridinyl)propylimino]-7-(methylaminomethyl)spiro[3,5,14-triaza-1-azoniatetracyclo[8.6.0.02,7.011,15]hexadeca-11,13,15-triene-6,3'-cyclohexane]-1'-yl]oxy-4-hydroxyphenyl]ethyl]-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]oxan-4-yl] acetate.

Molecular Properties

Compound Name[2-[2-[3-[4-[3-(2-amino-4-pyridinyl)propylimino]-7-(methylaminomethyl)spiro[3,5,14-triaza-1-azoniatetracyclo[8.6.0.02,7.011,15]hexadeca-11,13,15-triene-6,3'-cyclohexane]-1'-yl]oxy-4-hydroxyphenyl]ethyl]-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]oxan-4-yl] acetate
PubChem CID163160393
Molecular FormulaC55H68N9O8+
Molecular Weight983.20 g/mol
Exact Mass982.52
IUPAC Name[2-[2-[3-[4-[3-(2-amino-4-pyridinyl)propylimino]-7-(methylaminomethyl)spiro[3,5,14-triaza-1-azoniatetracyclo[8.6.0.02,7.011,15]hexadeca-11,13,15-triene-6,3'-cyclohexane]-1'-yl]oxy-4-hydroxyphenyl]ethyl]-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]oxan-4-yl] acetate
SMILESCNCC12CCC3C4=CC=NC4=C[NH+]3C1N/C(=N\CCCc1ccnc(N)c1)NC21CCCC(Oc2cc(CCC3CC(OC(C)=O)CC(c4cc(O)c(O)c(OCCc5cccnc5)c4)O3)ccc2O)C1
InChIInChI=1S/C55H67N9O8/c1-34(65)70-41-28-39(71-47(29-41)38-26-46(67)51(68)49(27-38)69-23-16-37-7-4-19-58-31-37)11-9-36-10-12-45(66)48(24-36)72-40-8-3-17-55(30-40)54(33-57-2)18-13-44-42-15-22-59-43(42)32-64(44)52(54)62-53(63-55)61-20-5-6-35-14-21-60-50(56)25-35/h4,7,10,12,14-15,19,21-22,24-27,31-32,39-41,44,47,52,57,66-68H,3,5-6,8-9,11,13,16-18,20,23,28-30,33H2,1-2H3,(H2,56,60)(H2,61,62,63)/p+1
InChIKeyQTJVWSQRZLKDSF-UHFFFAOYSA-O
XLogP5.27
TPSA231.73 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms72
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500983.20
LogP ≤ 55.27
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[2-[3-[4-[3-(2-amino-4-pyridinyl)propylimino]-7-(methylaminomethyl)spiro[3,5,14-triaza-1-azoniatetracyclo[8.6.0.02,7.011,15]hexadeca-11,13,15-triene-6,3'-cyclohexane]-1'-yl]oxy-4-hydroxyphenyl]ethyl]-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]oxan-4-yl] acetate?
The IUPAC name of [2-[2-[3-[4-[3-(2-amino-4-pyridinyl)propylimino]-7-(methylaminomethyl)spiro[3,5,14-triaza-1-azoniatetracyclo[8.6.0.02,7.011,15]hexadeca-11,13,15-triene-6,3'-cyclohexane]-1'-yl]oxy-4-hydroxyphenyl]ethyl]-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]oxan-4-yl] acetate (CID 163160393) is [2-[2-[3-[4-[3-(2-amino-4-pyridinyl)propylimino]-7-(methylaminomethyl)spiro[3,5,14-triaza-1-azoniatetracyclo[8.6.0.02,7.011,15]hexadeca-11,13,15-triene-6,3'-cyclohexane]-1'-yl]oxy-4-hydroxyphenyl]ethyl]-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]oxan-4-yl] acetate.
What is the SMILES notation for [2-[2-[3-[4-[3-(2-amino-4-pyridinyl)propylimino]-7-(methylaminomethyl)spiro[3,5,14-triaza-1-azoniatetracyclo[8.6.0.02,7.011,15]hexadeca-11,13,15-triene-6,3'-cyclohexane]-1'-yl]oxy-4-hydroxyphenyl]ethyl]-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]oxan-4-yl] acetate?
The canonical SMILES for [2-[2-[3-[4-[3-(2-amino-4-pyridinyl)propylimino]-7-(methylaminomethyl)spiro[3,5,14-triaza-1-azoniatetracyclo[8.6.0.02,7.011,15]hexadeca-11,13,15-triene-6,3'-cyclohexane]-1'-yl]oxy-4-hydroxyphenyl]ethyl]-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]oxan-4-yl] acetate is CNCC12CCC3C4=CC=NC4=C[NH+]3C1N/C(=N\CCCc1ccnc(N)c1)NC21CCCC(Oc2cc(CCC3CC(OC(C)=O)CC(c4cc(O)c(O)c(OCCc5cccnc5)c4)O3)ccc2O)C1.
What is the InChIKey of [2-[2-[3-[4-[3-(2-amino-4-pyridinyl)propylimino]-7-(methylaminomethyl)spiro[3,5,14-triaza-1-azoniatetracyclo[8.6.0.02,7.011,15]hexadeca-11,13,15-triene-6,3'-cyclohexane]-1'-yl]oxy-4-hydroxyphenyl]ethyl]-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]oxan-4-yl] acetate?
The InChIKey is QTJVWSQRZLKDSF-UHFFFAOYSA-O. The full InChI is InChI=1S/C55H67N9O8/c1-34(65)70-41-28-39(71-47(29-41)38-26-46(67)51(68)49(27-38)69-23-16-37-7-4-19-58-31-37)11-9-36-10-12-45(66)48(24-36)72-40-8-3-17-55(30-40)54(33-57-2)18-13-44-42-15-22-59-43(42)32-64(44)52(54)62-53(63-55)61-20-5-6-35-14-21-60-50(56)25-35/h4,7,10,12,14-15,19,21-22,24-27,31-32,39-41,44,47,52,57,66-68H,3,5-6,8-9,11,13,16-18,20,23,28-30,33H2,1-2H3,(H2,56,60)(H2,61,62,63)/p+1.
What are the key properties of [2-[2-[3-[4-[3-(2-amino-4-pyridinyl)propylimino]-7-(methylaminomethyl)spiro[3,5,14-triaza-1-azoniatetracyclo[8.6.0.02,7.011,15]hexadeca-11,13,15-triene-6,3'-cyclohexane]-1'-yl]oxy-4-hydroxyphenyl]ethyl]-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]oxan-4-yl] acetate?
[2-[2-[3-[4-[3-(2-amino-4-pyridinyl)propylimino]-7-(methylaminomethyl)spiro[3,5,14-triaza-1-azoniatetracyclo[8.6.0.02,7.011,15]hexadeca-11,13,15-triene-6,3'-cyclohexane]-1'-yl]oxy-4-hydroxyphenyl]ethyl]-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]oxan-4-yl] acetate has a molecular weight of 983.20 g/mol, XLogP of 5.27, 17 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[3-[4-[3-(2-amino-4-pyridinyl)propylimino]-7-(methylaminomethyl)spiro[3,5,14-triaza-1-azoniatetracyclo[8.6.0.02,7.011,15]hexadeca-11,13,15-triene-6,3'-cyclohexane]-1'-yl]oxy-4-hydroxyphenyl]ethyl]-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]oxan-4-yl] acetate is sourced from PubChem (CID 163160393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).