methyl 6-[[(1S,13S,14R)-4,7,10-triaza-1-azoniatetracyclo[5.5.2.04,13.010,14]tetradecan-1-yl]methyl]pyridine-2-carboxylate;iodide;dihydrate

C18H30IN5O4 — CID 139137421

IUPACmethyl 6-[[(1S,13S,14R)-4,7,10-triaza-1-azoniatetracyclo[5.5.2.04,13.010,14]tetradecan-1-yl]methyl]pyridine-2-carboxylate;iodide;dihydrate
SMILESCOC(=O)c1cccc(C[N@@+]23CCN4CCN5CCN(CC2)[C@@H]3[C@H]54)n1.O.O.[I-]
InChIInChI=1S/C18H26N5O2.HI.2H2O/c1-25-18(24)15-4-2-3-14(19-15)13-23-11-9-21-6-5-20-7-8-22(10-12-23)17(23)16(20)21;;;/h2-4,16-17H,5-13H2,1H3;1H;2*1H2/q+1;;;/p-1/t16-,17+,23-;;;/m1.../s1
InChIKeyIUBUCPIDNPEOKE-GESZTCCTSA-M
MW507.37 g/mol
LogP-4.85
Rot. Bonds3

About methyl 6-[[(1S,13S,14R)-4,7,10-triaza-1-azoniatetracyclo[5.5.2.04,13.010,14]tetradecan-1-yl]methyl]pyridine-2-carboxylate;iodide;dihydrate

methyl 6-[[(1S,13S,14R)-4,7,10-triaza-1-azoniatetracyclo[5.5.2.04,13.010,14]tetradecan-1-yl]methyl]pyridine-2-carboxylate;iodide;dihydrate (PubChem CID 139137421) has the molecular formula C18H30IN5O4 and a molecular weight of 507.37 g/mol. Its IUPAC name is methyl 6-[[(1S,13S,14R)-4,7,10-triaza-1-azoniatetracyclo[5.5.2.04,13.010,14]tetradecan-1-yl]methyl]pyridine-2-carboxylate;iodide;dihydrate.

Molecular Properties

Compound Namemethyl 6-[[(1S,13S,14R)-4,7,10-triaza-1-azoniatetracyclo[5.5.2.04,13.010,14]tetradecan-1-yl]methyl]pyridine-2-carboxylate;iodide;dihydrate
PubChem CID139137421
Molecular FormulaC18H30IN5O4
Molecular Weight507.37 g/mol
Exact Mass507.13
IUPAC Namemethyl 6-[[(1S,13S,14R)-4,7,10-triaza-1-azoniatetracyclo[5.5.2.04,13.010,14]tetradecan-1-yl]methyl]pyridine-2-carboxylate;iodide;dihydrate
SMILESCOC(=O)c1cccc(C[N@@+]23CCN4CCN5CCN(CC2)[C@@H]3[C@H]54)n1.O.O.[I-]
InChIInChI=1S/C18H26N5O2.HI.2H2O/c1-25-18(24)15-4-2-3-14(19-15)13-23-11-9-21-6-5-20-7-8-22(10-12-23)17(23)16(20)21;;;/h2-4,16-17H,5-13H2,1H3;1H;2*1H2/q+1;;;/p-1/t16-,17+,23-;;;/m1.../s1
InChIKeyIUBUCPIDNPEOKE-GESZTCCTSA-M
XLogP-4.85
TPSA111.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.37
LogP ≤ 5-4.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 6-[[(1S,13S,14R)-4,7,10-triaza-1-azoniatetracyclo[5.5.2.04,13.010,14]tetradecan-1-yl]methyl]pyridine-2-carboxylate;iodide;dihydrate with MolForge

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Related Compounds

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CID 153347064
Methyl 6-[(4,4-difluoropiperidin-1-yl)methyl]pyridine-2-carboxylate
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6,14-Dimethyl-3,17-dioxa-6,14,23,24-tetrazatricyclo[17.3.1.18,12]tetracosa-1(23),8(24),9,11,19,21-hexaene-2,7,13,18-tetrone
CID 85684969
bis(dimethyl 2,2'-bipyridine-6,6'-dicarboxylato-kappa^2^N,N')copper(I) tetrafluoroborate
CID 139060137
methyl 6-[[(1S,7S,13S,14S)-7-[(6-methoxycarbonyl-2-pyridinyl)methyl]-4,10-diaza-1,7-diazoniatetracyclo[5.5.2.04,13.010,14]tetradecan-1-yl]methyl]pyridine-2-carboxylate;diiodide;trihydrate
CID 139143290
Hydroxonium creatininium bis(pyridine-2,6-dicarboxylato-kappa^3^O^2^,N,O^6^)\ cobaltate(II) trihydrate
CID 168309675
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CID 15123266
methyl 6-({3-[(1S)-1-(tert-butoxycarbonyl)-2,2-dimethylpropyl]-2-oxo-1-imidazolidinyl}methyl)-2-pyridinecarboxylate
CID 42625373
Methyl 6-[[[(6-methoxycarbonyl-2-pyridinyl)methylamino]methylamino]methyl]pyridine-2-carboxylate
CID 58567048
Methyl 6-[[2-[(6-methoxycarbonyl-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylate
CID 58567054
Methyl 6-[[2-[2-[(6-methoxycarbonyl-2-pyridinyl)methylamino]ethylamino]ethylamino]methyl]pyridine-2-carboxylate
CID 58567058
Tert-butyl 6-[[2-[(2-methoxy-2-oxoethyl)-[[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]methyl]amino]ethyl-(2-oxopropyl)amino]methyl]pyridine-2-carboxylate
CID 58567064

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[(1S,13S,14R)-4,7,10-triaza-1-azoniatetracyclo[5.5.2.04,13.010,14]tetradecan-1-yl]methyl]pyridine-2-carboxylate;iodide;dihydrate?
The IUPAC name of methyl 6-[[(1S,13S,14R)-4,7,10-triaza-1-azoniatetracyclo[5.5.2.04,13.010,14]tetradecan-1-yl]methyl]pyridine-2-carboxylate;iodide;dihydrate (CID 139137421) is methyl 6-[[(1S,13S,14R)-4,7,10-triaza-1-azoniatetracyclo[5.5.2.04,13.010,14]tetradecan-1-yl]methyl]pyridine-2-carboxylate;iodide;dihydrate.
What is the SMILES notation for methyl 6-[[(1S,13S,14R)-4,7,10-triaza-1-azoniatetracyclo[5.5.2.04,13.010,14]tetradecan-1-yl]methyl]pyridine-2-carboxylate;iodide;dihydrate?
The canonical SMILES for methyl 6-[[(1S,13S,14R)-4,7,10-triaza-1-azoniatetracyclo[5.5.2.04,13.010,14]tetradecan-1-yl]methyl]pyridine-2-carboxylate;iodide;dihydrate is COC(=O)c1cccc(C[N@@+]23CCN4CCN5CCN(CC2)[C@@H]3[C@H]54)n1.O.O.[I-].
What is the InChIKey of methyl 6-[[(1S,13S,14R)-4,7,10-triaza-1-azoniatetracyclo[5.5.2.04,13.010,14]tetradecan-1-yl]methyl]pyridine-2-carboxylate;iodide;dihydrate?
The InChIKey is IUBUCPIDNPEOKE-GESZTCCTSA-M. The full InChI is InChI=1S/C18H26N5O2.HI.2H2O/c1-25-18(24)15-4-2-3-14(19-15)13-23-11-9-21-6-5-20-7-8-22(10-12-23)17(23)16(20)21;;;/h2-4,16-17H,5-13H2,1H3;1H;2*1H2/q+1;;;/p-1/t16-,17+,23-;;;/m1.../s1.
What are the key properties of methyl 6-[[(1S,13S,14R)-4,7,10-triaza-1-azoniatetracyclo[5.5.2.04,13.010,14]tetradecan-1-yl]methyl]pyridine-2-carboxylate;iodide;dihydrate?
methyl 6-[[(1S,13S,14R)-4,7,10-triaza-1-azoniatetracyclo[5.5.2.04,13.010,14]tetradecan-1-yl]methyl]pyridine-2-carboxylate;iodide;dihydrate has a molecular weight of 507.37 g/mol, XLogP of -4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[(1S,13S,14R)-4,7,10-triaza-1-azoniatetracyclo[5.5.2.04,13.010,14]tetradecan-1-yl]methyl]pyridine-2-carboxylate;iodide;dihydrate is sourced from PubChem (CID 139137421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).