benzene;diiodomethane;ethane;pyridin-3-yl 4-(3-oxobutanoyl)piperidine-1-carboxylate;hydroiodide

C26H39I3N2O4 — CID 161221158

IUPACbenzene;diiodomethane;ethane;pyridin-3-yl 4-(3-oxobutanoyl)piperidine-1-carboxylate;hydroiodide
SMILESCC.CC.CC(=O)CC(=O)C1CCN(C(=O)Oc2cccnc2)CC1.I.ICI.c1ccccc1
InChIInChI=1S/C15H18N2O4.C6H6.2C2H6.CH2I2.HI/c1-11(18)9-14(19)12-4-7-17(8-5-12)15(20)21-13-3-2-6-16-10-13;1-2-4-6-5-3-1;2*1-2;2-1-3;/h2-3,6,10,12H,4-5,7-9H2,1H3;1-6H;2*1-2H3;1H2;1H
InChIKeyBVGXMLYEPBXMOU-UHFFFAOYSA-N
MW824.32 g/mol
LogP8.01
Rot. Bonds4

About benzene;diiodomethane;ethane;pyridin-3-yl 4-(3-oxobutanoyl)piperidine-1-carboxylate;hydroiodide

benzene;diiodomethane;ethane;pyridin-3-yl 4-(3-oxobutanoyl)piperidine-1-carboxylate;hydroiodide (PubChem CID 161221158) has the molecular formula C26H39I3N2O4 and a molecular weight of 824.32 g/mol. Its IUPAC name is benzene;diiodomethane;ethane;pyridin-3-yl 4-(3-oxobutanoyl)piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Namebenzene;diiodomethane;ethane;pyridin-3-yl 4-(3-oxobutanoyl)piperidine-1-carboxylate;hydroiodide
PubChem CID161221158
Molecular FormulaC26H39I3N2O4
Molecular Weight824.32 g/mol
Exact Mass824.00
IUPAC Namebenzene;diiodomethane;ethane;pyridin-3-yl 4-(3-oxobutanoyl)piperidine-1-carboxylate;hydroiodide
SMILESCC.CC.CC(=O)CC(=O)C1CCN(C(=O)Oc2cccnc2)CC1.I.ICI.c1ccccc1
InChIInChI=1S/C15H18N2O4.C6H6.2C2H6.CH2I2.HI/c1-11(18)9-14(19)12-4-7-17(8-5-12)15(20)21-13-3-2-6-16-10-13;1-2-4-6-5-3-1;2*1-2;2-1-3;/h2-3,6,10,12H,4-5,7-9H2,1H3;1-6H;2*1-2H3;1H2;1H
InChIKeyBVGXMLYEPBXMOU-UHFFFAOYSA-N
XLogP8.01
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.32
LogP ≤ 58.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

pyridin-3-yl 4-[[2-(3-fluorophenyl)-2-oxoethyl]carbamoyl]piperidine-1-carboxylate
CID 58270742
phenyl 4-(ethylcarbamoyl)piperidine-1-carboxylate
CID 60746156
1-O-benzyl 4-O-pyridin-3-yl piperazine-1,4-dicarboxylate
CID 58417900
phenyl 4-(pyridine-3-carbonylamino)piperidine-1-carboxylate
CID 110821885
pyridin-3-yl 4-[(E)-3-phenylprop-2-enoyl]piperazine-1-carboxylate
CID 15950843
tert-butyl 4-[(2-pyridin-3-yloxyacetyl)amino]piperidine-1-carboxylate
CID 69321662
phenyl 4-(piperidine-1-carbonyl)piperidine-1-carboxylate
CID 141023786
4-O-ethyl 1-O-phenyl piperidine-1,4-dicarboxylate
CID 3851418
phenyl 4-(2-oxopropoxy)piperidine-1-carboxylate
CID 89146038
tert-butyl 3-(2-pyridin-3-ylacetyl)pyrrolidine-1-carboxylate
CID 107092081
1-(2-pyridin-3-yloxyacetyl)pyrrolidine-3-carboxylic acid
CID 119353905
phenyl 4-(1-prop-2-enoylpiperidine-4-carbonyl)piperazine-1-carboxylate
CID 166411037

Frequently Asked Questions

What is the IUPAC name of benzene;diiodomethane;ethane;pyridin-3-yl 4-(3-oxobutanoyl)piperidine-1-carboxylate;hydroiodide?
The IUPAC name of benzene;diiodomethane;ethane;pyridin-3-yl 4-(3-oxobutanoyl)piperidine-1-carboxylate;hydroiodide (CID 161221158) is benzene;diiodomethane;ethane;pyridin-3-yl 4-(3-oxobutanoyl)piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for benzene;diiodomethane;ethane;pyridin-3-yl 4-(3-oxobutanoyl)piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for benzene;diiodomethane;ethane;pyridin-3-yl 4-(3-oxobutanoyl)piperidine-1-carboxylate;hydroiodide is CC.CC.CC(=O)CC(=O)C1CCN(C(=O)Oc2cccnc2)CC1.I.ICI.c1ccccc1.
What is the InChIKey of benzene;diiodomethane;ethane;pyridin-3-yl 4-(3-oxobutanoyl)piperidine-1-carboxylate;hydroiodide?
The InChIKey is BVGXMLYEPBXMOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4.C6H6.2C2H6.CH2I2.HI/c1-11(18)9-14(19)12-4-7-17(8-5-12)15(20)21-13-3-2-6-16-10-13;1-2-4-6-5-3-1;2*1-2;2-1-3;/h2-3,6,10,12H,4-5,7-9H2,1H3;1-6H;2*1-2H3;1H2;1H.
What are the key properties of benzene;diiodomethane;ethane;pyridin-3-yl 4-(3-oxobutanoyl)piperidine-1-carboxylate;hydroiodide?
benzene;diiodomethane;ethane;pyridin-3-yl 4-(3-oxobutanoyl)piperidine-1-carboxylate;hydroiodide has a molecular weight of 824.32 g/mol, XLogP of 8.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;diiodomethane;ethane;pyridin-3-yl 4-(3-oxobutanoyl)piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 161221158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).