methyl 2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-5-iodo-1,2-dihydropyridine-3-carboxylate

C19H30IN3O3 — CID 139324393

IUPACmethyl 2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-5-iodo-1,2-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1=CC(I)=CNC1N1CCC(NC2CCCCC2)C(CO)C1
InChIInChI=1S/C19H30IN3O3/c1-26-19(25)16-9-14(20)10-21-18(16)23-8-7-17(13(11-23)12-24)22-15-5-3-2-4-6-15/h9-10,13,15,17-18,21-22,24H,2-8,11-12H2,1H3
InChIKeyUCMNGPZCTOFQOR-UHFFFAOYSA-N
MW475.37 g/mol
LogP1.90
Rot. Bonds5

About methyl 2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-5-iodo-1,2-dihydropyridine-3-carboxylate

methyl 2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-5-iodo-1,2-dihydropyridine-3-carboxylate (PubChem CID 139324393) has the molecular formula C19H30IN3O3 and a molecular weight of 475.37 g/mol. Its IUPAC name is methyl 2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-5-iodo-1,2-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-5-iodo-1,2-dihydropyridine-3-carboxylate
PubChem CID139324393
Molecular FormulaC19H30IN3O3
Molecular Weight475.37 g/mol
Exact Mass475.13
IUPAC Namemethyl 2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-5-iodo-1,2-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1=CC(I)=CNC1N1CCC(NC2CCCCC2)C(CO)C1
InChIInChI=1S/C19H30IN3O3/c1-26-19(25)16-9-14(20)10-21-18(16)23-8-7-17(13(11-23)12-24)22-15-5-3-2-4-6-15/h9-10,13,15,17-18,21-22,24H,2-8,11-12H2,1H3
InChIKeyUCMNGPZCTOFQOR-UHFFFAOYSA-N
XLogP1.90
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.37
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-5-iodo-1,2-dihydropyridine-3-carboxylate?
The IUPAC name of methyl 2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-5-iodo-1,2-dihydropyridine-3-carboxylate (CID 139324393) is methyl 2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-5-iodo-1,2-dihydropyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-5-iodo-1,2-dihydropyridine-3-carboxylate?
The canonical SMILES for methyl 2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-5-iodo-1,2-dihydropyridine-3-carboxylate is COC(=O)C1=CC(I)=CNC1N1CCC(NC2CCCCC2)C(CO)C1.
What is the InChIKey of methyl 2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-5-iodo-1,2-dihydropyridine-3-carboxylate?
The InChIKey is UCMNGPZCTOFQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30IN3O3/c1-26-19(25)16-9-14(20)10-21-18(16)23-8-7-17(13(11-23)12-24)22-15-5-3-2-4-6-15/h9-10,13,15,17-18,21-22,24H,2-8,11-12H2,1H3.
What are the key properties of methyl 2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-5-iodo-1,2-dihydropyridine-3-carboxylate?
methyl 2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-5-iodo-1,2-dihydropyridine-3-carboxylate has a molecular weight of 475.37 g/mol, XLogP of 1.90, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-5-iodo-1,2-dihydropyridine-3-carboxylate is sourced from PubChem (CID 139324393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).