1-(isocyanomethyl)-4-methoxypiperidine;4-methoxypiperidine;2-(4-methoxypiperidin-1-yl)ethanamine;methyl 4-hydroxypiperidine-1-carboxylate;methyl 4-methoxypiperidine-1-carboxylate

C37H73N7O9 — CID 161066818

IUPAC1-(isocyanomethyl)-4-methoxypiperidine;4-methoxypiperidine;2-(4-methoxypiperidin-1-yl)ethanamine;methyl 4-hydroxypiperidine-1-carboxylate;methyl 4-methoxypiperidine-1-carboxylate
SMILESCOC(=O)N1CCC(O)CC1.COC(=O)N1CCC(OC)CC1.COC1CCN(CCN)CC1.COC1CCNCC1.[C-]#[N+]CN1CCC(OC)CC1
InChIInChI=1S/C8H14N2O.C8H18N2O.C8H15NO3.C7H13NO3.C6H13NO/c1-9-7-10-5-3-8(11-2)4-6-10;1-11-8-2-5-10(6-3-8)7-4-9;1-11-7-3-5-9(6-4-7)8(10)12-2;1-11-7(10)8-4-2-6(9)3-5-8;1-8-6-2-4-7-5-3-6/h8H,3-7H2,2H3;8H,2-7,9H2,1H3;7H,3-6H2,1-2H3;6,9H,2-5H2,1H3;6-7H,2-5H2,1H3
InChIKeyUEDAWUPIZKHTEA-UHFFFAOYSA-N
MW760.03 g/mol
LogP2.49
Rot. Bonds7

About 1-(isocyanomethyl)-4-methoxypiperidine;4-methoxypiperidine;2-(4-methoxypiperidin-1-yl)ethanamine;methyl 4-hydroxypiperidine-1-carboxylate;methyl 4-methoxypiperidine-1-carboxylate

1-(isocyanomethyl)-4-methoxypiperidine;4-methoxypiperidine;2-(4-methoxypiperidin-1-yl)ethanamine;methyl 4-hydroxypiperidine-1-carboxylate;methyl 4-methoxypiperidine-1-carboxylate (PubChem CID 161066818) has the molecular formula C37H73N7O9 and a molecular weight of 760.03 g/mol. Its IUPAC name is 1-(isocyanomethyl)-4-methoxypiperidine;4-methoxypiperidine;2-(4-methoxypiperidin-1-yl)ethanamine;methyl 4-hydroxypiperidine-1-carboxylate;methyl 4-methoxypiperidine-1-carboxylate.

Molecular Properties

Compound Name1-(isocyanomethyl)-4-methoxypiperidine;4-methoxypiperidine;2-(4-methoxypiperidin-1-yl)ethanamine;methyl 4-hydroxypiperidine-1-carboxylate;methyl 4-methoxypiperidine-1-carboxylate
PubChem CID161066818
Molecular FormulaC37H73N7O9
Molecular Weight760.03 g/mol
Exact Mass759.55
IUPAC Name1-(isocyanomethyl)-4-methoxypiperidine;4-methoxypiperidine;2-(4-methoxypiperidin-1-yl)ethanamine;methyl 4-hydroxypiperidine-1-carboxylate;methyl 4-methoxypiperidine-1-carboxylate
SMILESCOC(=O)N1CCC(O)CC1.COC(=O)N1CCC(OC)CC1.COC1CCN(CCN)CC1.COC1CCNCC1.[C-]#[N+]CN1CCC(OC)CC1
InChIInChI=1S/C8H14N2O.C8H18N2O.C8H15NO3.C7H13NO3.C6H13NO/c1-9-7-10-5-3-8(11-2)4-6-10;1-11-8-2-5-10(6-3-8)7-4-9;1-11-7-3-5-9(6-4-7)8(10)12-2;1-11-7(10)8-4-2-6(9)3-5-8;1-8-6-2-4-7-5-3-6/h8H,3-7H2,2H3;8H,2-7,9H2,1H3;7H,3-6H2,1-2H3;6,9H,2-5H2,1H3;6-7H,2-5H2,1H3
InChIKeyUEDAWUPIZKHTEA-UHFFFAOYSA-N
XLogP2.49
TPSA165.12 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.03
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 1-(isocyanomethyl)-4-methoxypiperidine;4-methoxypiperidine;2-(4-methoxypiperidin-1-yl)ethanamine;methyl 4-hydroxypiperidine-1-carboxylate;methyl 4-methoxypiperidine-1-carboxylate with MolForge

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Related Compounds

Tris(4-hydroxypiperidine-1-carboxylate);tris(piperidin-1-ium-4-ol)
CID 139199805

Frequently Asked Questions

What is the IUPAC name of 1-(isocyanomethyl)-4-methoxypiperidine;4-methoxypiperidine;2-(4-methoxypiperidin-1-yl)ethanamine;methyl 4-hydroxypiperidine-1-carboxylate;methyl 4-methoxypiperidine-1-carboxylate?
The IUPAC name of 1-(isocyanomethyl)-4-methoxypiperidine;4-methoxypiperidine;2-(4-methoxypiperidin-1-yl)ethanamine;methyl 4-hydroxypiperidine-1-carboxylate;methyl 4-methoxypiperidine-1-carboxylate (CID 161066818) is 1-(isocyanomethyl)-4-methoxypiperidine;4-methoxypiperidine;2-(4-methoxypiperidin-1-yl)ethanamine;methyl 4-hydroxypiperidine-1-carboxylate;methyl 4-methoxypiperidine-1-carboxylate.
What is the SMILES notation for 1-(isocyanomethyl)-4-methoxypiperidine;4-methoxypiperidine;2-(4-methoxypiperidin-1-yl)ethanamine;methyl 4-hydroxypiperidine-1-carboxylate;methyl 4-methoxypiperidine-1-carboxylate?
The canonical SMILES for 1-(isocyanomethyl)-4-methoxypiperidine;4-methoxypiperidine;2-(4-methoxypiperidin-1-yl)ethanamine;methyl 4-hydroxypiperidine-1-carboxylate;methyl 4-methoxypiperidine-1-carboxylate is COC(=O)N1CCC(O)CC1.COC(=O)N1CCC(OC)CC1.COC1CCN(CCN)CC1.COC1CCNCC1.[C-]#[N+]CN1CCC(OC)CC1.
What is the InChIKey of 1-(isocyanomethyl)-4-methoxypiperidine;4-methoxypiperidine;2-(4-methoxypiperidin-1-yl)ethanamine;methyl 4-hydroxypiperidine-1-carboxylate;methyl 4-methoxypiperidine-1-carboxylate?
The InChIKey is UEDAWUPIZKHTEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O.C8H18N2O.C8H15NO3.C7H13NO3.C6H13NO/c1-9-7-10-5-3-8(11-2)4-6-10;1-11-8-2-5-10(6-3-8)7-4-9;1-11-7-3-5-9(6-4-7)8(10)12-2;1-11-7(10)8-4-2-6(9)3-5-8;1-8-6-2-4-7-5-3-6/h8H,3-7H2,2H3;8H,2-7,9H2,1H3;7H,3-6H2,1-2H3;6,9H,2-5H2,1H3;6-7H,2-5H2,1H3.
What are the key properties of 1-(isocyanomethyl)-4-methoxypiperidine;4-methoxypiperidine;2-(4-methoxypiperidin-1-yl)ethanamine;methyl 4-hydroxypiperidine-1-carboxylate;methyl 4-methoxypiperidine-1-carboxylate?
1-(isocyanomethyl)-4-methoxypiperidine;4-methoxypiperidine;2-(4-methoxypiperidin-1-yl)ethanamine;methyl 4-hydroxypiperidine-1-carboxylate;methyl 4-methoxypiperidine-1-carboxylate has a molecular weight of 760.03 g/mol, XLogP of 2.49, 7 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(isocyanomethyl)-4-methoxypiperidine;4-methoxypiperidine;2-(4-methoxypiperidin-1-yl)ethanamine;methyl 4-hydroxypiperidine-1-carboxylate;methyl 4-methoxypiperidine-1-carboxylate is sourced from PubChem (CID 161066818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).