methyl 2-[[3-(cyclohexylamino)-4-methoxypentyl]amino]-5-iodopyridine-3-carboxylate

C19H30IN3O3 — CID 139324449

IUPACmethyl 2-[[3-(cyclohexylamino)-4-methoxypentyl]amino]-5-iodopyridine-3-carboxylate
SMILESCOC(=O)c1cc(I)cnc1NCCC(NC1CCCCC1)C(C)OC
InChIInChI=1S/C19H30IN3O3/c1-13(25-2)17(23-15-7-5-4-6-8-15)9-10-21-18-16(19(24)26-3)11-14(20)12-22-18/h11-13,15,17,23H,4-10H2,1-3H3,(H,21,22)
InChIKeyNZUNNYOWOBQMHI-UHFFFAOYSA-N
MW475.37 g/mol
LogP3.60
Rot. Bonds9

About methyl 2-[[3-(cyclohexylamino)-4-methoxypentyl]amino]-5-iodopyridine-3-carboxylate

methyl 2-[[3-(cyclohexylamino)-4-methoxypentyl]amino]-5-iodopyridine-3-carboxylate (PubChem CID 139324449) has the molecular formula C19H30IN3O3 and a molecular weight of 475.37 g/mol. Its IUPAC name is methyl 2-[[3-(cyclohexylamino)-4-methoxypentyl]amino]-5-iodopyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[3-(cyclohexylamino)-4-methoxypentyl]amino]-5-iodopyridine-3-carboxylate
PubChem CID139324449
Molecular FormulaC19H30IN3O3
Molecular Weight475.37 g/mol
Exact Mass475.13
IUPAC Namemethyl 2-[[3-(cyclohexylamino)-4-methoxypentyl]amino]-5-iodopyridine-3-carboxylate
SMILESCOC(=O)c1cc(I)cnc1NCCC(NC1CCCCC1)C(C)OC
InChIInChI=1S/C19H30IN3O3/c1-13(25-2)17(23-15-7-5-4-6-8-15)9-10-21-18-16(19(24)26-3)11-14(20)12-22-18/h11-13,15,17,23H,4-10H2,1-3H3,(H,21,22)
InChIKeyNZUNNYOWOBQMHI-UHFFFAOYSA-N
XLogP3.60
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.37
LogP ≤ 53.60
H-Bond Donors ≤ 52
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-[[3-(cyclohexylamino)-4-methoxypentyl]amino]-5-iodopyridine-3-carboxylate?
The IUPAC name of methyl 2-[[3-(cyclohexylamino)-4-methoxypentyl]amino]-5-iodopyridine-3-carboxylate (CID 139324449) is methyl 2-[[3-(cyclohexylamino)-4-methoxypentyl]amino]-5-iodopyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[[3-(cyclohexylamino)-4-methoxypentyl]amino]-5-iodopyridine-3-carboxylate?
The canonical SMILES for methyl 2-[[3-(cyclohexylamino)-4-methoxypentyl]amino]-5-iodopyridine-3-carboxylate is COC(=O)c1cc(I)cnc1NCCC(NC1CCCCC1)C(C)OC.
What is the InChIKey of methyl 2-[[3-(cyclohexylamino)-4-methoxypentyl]amino]-5-iodopyridine-3-carboxylate?
The InChIKey is NZUNNYOWOBQMHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30IN3O3/c1-13(25-2)17(23-15-7-5-4-6-8-15)9-10-21-18-16(19(24)26-3)11-14(20)12-22-18/h11-13,15,17,23H,4-10H2,1-3H3,(H,21,22).
What are the key properties of methyl 2-[[3-(cyclohexylamino)-4-methoxypentyl]amino]-5-iodopyridine-3-carboxylate?
methyl 2-[[3-(cyclohexylamino)-4-methoxypentyl]amino]-5-iodopyridine-3-carboxylate has a molecular weight of 475.37 g/mol, XLogP of 3.60, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(cyclohexylamino)-4-methoxypentyl]amino]-5-iodopyridine-3-carboxylate is sourced from PubChem (CID 139324449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).