methyl 3-[2,3-diamino-6-(2-hydroxyphenyl)-4-pyridinyl]cyclohexane-1-carboxylate

C19H23N3O3 — CID 136603086

IUPACmethyl 3-[2,3-diamino-6-(2-hydroxyphenyl)-4-pyridinyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCC(c2cc(-c3ccccc3O)nc(N)c2N)C1
InChIInChI=1S/C19H23N3O3/c1-25-19(24)12-6-4-5-11(9-12)14-10-15(22-18(21)17(14)20)13-7-2-3-8-16(13)23/h2-3,7-8,10-12,23H,4-6,9,20H2,1H3,(H2,21,22)
InChIKeyYKSXULKQPANDRO-UHFFFAOYSA-N
MW341.41 g/mol
LogP3.07
Rot. Bonds3

About methyl 3-[2,3-diamino-6-(2-hydroxyphenyl)-4-pyridinyl]cyclohexane-1-carboxylate

methyl 3-[2,3-diamino-6-(2-hydroxyphenyl)-4-pyridinyl]cyclohexane-1-carboxylate (PubChem CID 136603086) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is methyl 3-[2,3-diamino-6-(2-hydroxyphenyl)-4-pyridinyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2,3-diamino-6-(2-hydroxyphenyl)-4-pyridinyl]cyclohexane-1-carboxylate
PubChem CID136603086
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Namemethyl 3-[2,3-diamino-6-(2-hydroxyphenyl)-4-pyridinyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCC(c2cc(-c3ccccc3O)nc(N)c2N)C1
InChIInChI=1S/C19H23N3O3/c1-25-19(24)12-6-4-5-11(9-12)14-10-15(22-18(21)17(14)20)13-7-2-3-8-16(13)23/h2-3,7-8,10-12,23H,4-6,9,20H2,1H3,(H2,21,22)
InChIKeyYKSXULKQPANDRO-UHFFFAOYSA-N
XLogP3.07
TPSA111.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2,3-diamino-6-(2-hydroxyphenyl)-4-pyridinyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 3-[2,3-diamino-6-(2-hydroxyphenyl)-4-pyridinyl]cyclohexane-1-carboxylate (CID 136603086) is methyl 3-[2,3-diamino-6-(2-hydroxyphenyl)-4-pyridinyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 3-[2,3-diamino-6-(2-hydroxyphenyl)-4-pyridinyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 3-[2,3-diamino-6-(2-hydroxyphenyl)-4-pyridinyl]cyclohexane-1-carboxylate is COC(=O)C1CCCC(c2cc(-c3ccccc3O)nc(N)c2N)C1.
What is the InChIKey of methyl 3-[2,3-diamino-6-(2-hydroxyphenyl)-4-pyridinyl]cyclohexane-1-carboxylate?
The InChIKey is YKSXULKQPANDRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-25-19(24)12-6-4-5-11(9-12)14-10-15(22-18(21)17(14)20)13-7-2-3-8-16(13)23/h2-3,7-8,10-12,23H,4-6,9,20H2,1H3,(H2,21,22).
What are the key properties of methyl 3-[2,3-diamino-6-(2-hydroxyphenyl)-4-pyridinyl]cyclohexane-1-carboxylate?
methyl 3-[2,3-diamino-6-(2-hydroxyphenyl)-4-pyridinyl]cyclohexane-1-carboxylate has a molecular weight of 341.41 g/mol, XLogP of 3.07, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2,3-diamino-6-(2-hydroxyphenyl)-4-pyridinyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 136603086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).