ethane;methyl 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]piperidine-4-carboxylate;4-pyridin-2-ylpyridazine

C26H41N5O4 — CID 155725881

IUPACethane;methyl 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]piperidine-4-carboxylate;4-pyridin-2-ylpyridazine
SMILESCC.COC(=O)C1CCN(CCCNC(=O)OC(C)(C)C)CC1.c1ccc(-c2ccnnc2)nc1
InChIInChI=1S/C15H28N2O4.C9H7N3.C2H6/c1-15(2,3)21-14(19)16-8-5-9-17-10-6-12(7-11-17)13(18)20-4;1-2-5-10-9(3-1)8-4-6-11-12-7-8;1-2/h12H,5-11H2,1-4H3,(H,16,19);1-7H;1-2H3
InChIKeyYNUBIRCHPDMEPM-UHFFFAOYSA-N
MW487.65 g/mol
LogP4.35
Rot. Bonds6

About ethane;methyl 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]piperidine-4-carboxylate;4-pyridin-2-ylpyridazine

ethane;methyl 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]piperidine-4-carboxylate;4-pyridin-2-ylpyridazine (PubChem CID 155725881) has the molecular formula C26H41N5O4 and a molecular weight of 487.65 g/mol. Its IUPAC name is ethane;methyl 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]piperidine-4-carboxylate;4-pyridin-2-ylpyridazine.

Molecular Properties

Compound Nameethane;methyl 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]piperidine-4-carboxylate;4-pyridin-2-ylpyridazine
PubChem CID155725881
Molecular FormulaC26H41N5O4
Molecular Weight487.65 g/mol
Exact Mass487.32
IUPAC Nameethane;methyl 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]piperidine-4-carboxylate;4-pyridin-2-ylpyridazine
SMILESCC.COC(=O)C1CCN(CCCNC(=O)OC(C)(C)C)CC1.c1ccc(-c2ccnnc2)nc1
InChIInChI=1S/C15H28N2O4.C9H7N3.C2H6/c1-15(2,3)21-14(19)16-8-5-9-17-10-6-12(7-11-17)13(18)20-4;1-2-5-10-9(3-1)8-4-6-11-12-7-8;1-2/h12H,5-11H2,1-4H3,(H,16,19);1-7H;1-2H3
InChIKeyYNUBIRCHPDMEPM-UHFFFAOYSA-N
XLogP4.35
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.65
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;methyl 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]piperidine-4-carboxylate;4-pyridin-2-ylpyridazine?
The IUPAC name of ethane;methyl 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]piperidine-4-carboxylate;4-pyridin-2-ylpyridazine (CID 155725881) is ethane;methyl 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]piperidine-4-carboxylate;4-pyridin-2-ylpyridazine.
What is the SMILES notation for ethane;methyl 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]piperidine-4-carboxylate;4-pyridin-2-ylpyridazine?
The canonical SMILES for ethane;methyl 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]piperidine-4-carboxylate;4-pyridin-2-ylpyridazine is CC.COC(=O)C1CCN(CCCNC(=O)OC(C)(C)C)CC1.c1ccc(-c2ccnnc2)nc1.
What is the InChIKey of ethane;methyl 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]piperidine-4-carboxylate;4-pyridin-2-ylpyridazine?
The InChIKey is YNUBIRCHPDMEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O4.C9H7N3.C2H6/c1-15(2,3)21-14(19)16-8-5-9-17-10-6-12(7-11-17)13(18)20-4;1-2-5-10-9(3-1)8-4-6-11-12-7-8;1-2/h12H,5-11H2,1-4H3,(H,16,19);1-7H;1-2H3.
What are the key properties of ethane;methyl 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]piperidine-4-carboxylate;4-pyridin-2-ylpyridazine?
ethane;methyl 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]piperidine-4-carboxylate;4-pyridin-2-ylpyridazine has a molecular weight of 487.65 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]piperidine-4-carboxylate;4-pyridin-2-ylpyridazine is sourced from PubChem (CID 155725881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).