[2-[2-(hydroxymethyl)-6-methoxy-4H-pyridin-4-id-3-yl]-4-pyridinyl]methanol;(Z)-4-hydroxy-3-methylpent-3-en-2-one;iridium;[6-methoxy-5-(4-methoxy-2-pyridinyl)-4H-pyridin-4-id-2-yl]methanol

C32H36IrN4O8-2 — CID 58401449

IUPAC[2-[2-(hydroxymethyl)-6-methoxy-4H-pyridin-4-id-3-yl]-4-pyridinyl]methanol;(Z)-4-hydroxy-3-methylpent-3-en-2-one;iridium;[6-methoxy-5-(4-methoxy-2-pyridinyl)-4H-pyridin-4-id-2-yl]methanol
SMILESCC(=O)/C(C)=C(/C)O.COc1c[c-]c(-c2cc(CO)ccn2)c(CO)n1.COc1ccnc(-c2[c-]cc(CO)nc2OC)c1.[Ir]
InChIInChI=1S/2C13H13N2O3.C6H10O2.Ir/c1-17-10-5-6-14-12(7-10)11-4-3-9(8-16)15-13(11)18-2;1-18-13-3-2-10(12(8-17)15-13)11-6-9(7-16)4-5-14-11;1-4(5(2)7)6(3)8;/h3,5-7,16H,8H2,1-2H3;3-6,16-17H,7-8H2,1H3;7H,1-3H3;/q2*-1;;/b;;5-4-;
InChIKeyAKJMTFWWGJCGQJ-DAGQCUGQSA-N
MW796.88 g/mol
LogP3.82
Rot. Bonds9

About [2-[2-(hydroxymethyl)-6-methoxy-4H-pyridin-4-id-3-yl]-4-pyridinyl]methanol;(Z)-4-hydroxy-3-methylpent-3-en-2-one;iridium;[6-methoxy-5-(4-methoxy-2-pyridinyl)-4H-pyridin-4-id-2-yl]methanol

[2-[2-(hydroxymethyl)-6-methoxy-4H-pyridin-4-id-3-yl]-4-pyridinyl]methanol;(Z)-4-hydroxy-3-methylpent-3-en-2-one;iridium;[6-methoxy-5-(4-methoxy-2-pyridinyl)-4H-pyridin-4-id-2-yl]methanol (PubChem CID 58401449) has the molecular formula C32H36IrN4O8-2 and a molecular weight of 796.88 g/mol. Its IUPAC name is [2-[2-(hydroxymethyl)-6-methoxy-4H-pyridin-4-id-3-yl]-4-pyridinyl]methanol;(Z)-4-hydroxy-3-methylpent-3-en-2-one;iridium;[6-methoxy-5-(4-methoxy-2-pyridinyl)-4H-pyridin-4-id-2-yl]methanol.

Molecular Properties

Compound Name[2-[2-(hydroxymethyl)-6-methoxy-4H-pyridin-4-id-3-yl]-4-pyridinyl]methanol;(Z)-4-hydroxy-3-methylpent-3-en-2-one;iridium;[6-methoxy-5-(4-methoxy-2-pyridinyl)-4H-pyridin-4-id-2-yl]methanol
PubChem CID58401449
Molecular FormulaC32H36IrN4O8-2
Molecular Weight796.88 g/mol
Exact Mass797.22
IUPAC Name[2-[2-(hydroxymethyl)-6-methoxy-4H-pyridin-4-id-3-yl]-4-pyridinyl]methanol;(Z)-4-hydroxy-3-methylpent-3-en-2-one;iridium;[6-methoxy-5-(4-methoxy-2-pyridinyl)-4H-pyridin-4-id-2-yl]methanol
SMILESCC(=O)/C(C)=C(/C)O.COc1c[c-]c(-c2cc(CO)ccn2)c(CO)n1.COc1ccnc(-c2[c-]cc(CO)nc2OC)c1.[Ir]
InChIInChI=1S/2C13H13N2O3.C6H10O2.Ir/c1-17-10-5-6-14-12(7-10)11-4-3-9(8-16)15-13(11)18-2;1-18-13-3-2-10(12(8-17)15-13)11-6-9(7-16)4-5-14-11;1-4(5(2)7)6(3)8;/h3,5-7,16H,8H2,1-2H3;3-6,16-17H,7-8H2,1H3;7H,1-3H3;/q2*-1;;/b;;5-4-;
InChIKeyAKJMTFWWGJCGQJ-DAGQCUGQSA-N
XLogP3.82
TPSA177.24 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.88
LogP ≤ 53.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(hydroxymethyl)-6-methoxy-4H-pyridin-4-id-3-yl]-4-pyridinyl]methanol;(Z)-4-hydroxy-3-methylpent-3-en-2-one;iridium;[6-methoxy-5-(4-methoxy-2-pyridinyl)-4H-pyridin-4-id-2-yl]methanol?
The IUPAC name of [2-[2-(hydroxymethyl)-6-methoxy-4H-pyridin-4-id-3-yl]-4-pyridinyl]methanol;(Z)-4-hydroxy-3-methylpent-3-en-2-one;iridium;[6-methoxy-5-(4-methoxy-2-pyridinyl)-4H-pyridin-4-id-2-yl]methanol (CID 58401449) is [2-[2-(hydroxymethyl)-6-methoxy-4H-pyridin-4-id-3-yl]-4-pyridinyl]methanol;(Z)-4-hydroxy-3-methylpent-3-en-2-one;iridium;[6-methoxy-5-(4-methoxy-2-pyridinyl)-4H-pyridin-4-id-2-yl]methanol.
What is the SMILES notation for [2-[2-(hydroxymethyl)-6-methoxy-4H-pyridin-4-id-3-yl]-4-pyridinyl]methanol;(Z)-4-hydroxy-3-methylpent-3-en-2-one;iridium;[6-methoxy-5-(4-methoxy-2-pyridinyl)-4H-pyridin-4-id-2-yl]methanol?
The canonical SMILES for [2-[2-(hydroxymethyl)-6-methoxy-4H-pyridin-4-id-3-yl]-4-pyridinyl]methanol;(Z)-4-hydroxy-3-methylpent-3-en-2-one;iridium;[6-methoxy-5-(4-methoxy-2-pyridinyl)-4H-pyridin-4-id-2-yl]methanol is CC(=O)/C(C)=C(/C)O.COc1c[c-]c(-c2cc(CO)ccn2)c(CO)n1.COc1ccnc(-c2[c-]cc(CO)nc2OC)c1.[Ir].
What is the InChIKey of [2-[2-(hydroxymethyl)-6-methoxy-4H-pyridin-4-id-3-yl]-4-pyridinyl]methanol;(Z)-4-hydroxy-3-methylpent-3-en-2-one;iridium;[6-methoxy-5-(4-methoxy-2-pyridinyl)-4H-pyridin-4-id-2-yl]methanol?
The InChIKey is AKJMTFWWGJCGQJ-DAGQCUGQSA-N. The full InChI is InChI=1S/2C13H13N2O3.C6H10O2.Ir/c1-17-10-5-6-14-12(7-10)11-4-3-9(8-16)15-13(11)18-2;1-18-13-3-2-10(12(8-17)15-13)11-6-9(7-16)4-5-14-11;1-4(5(2)7)6(3)8;/h3,5-7,16H,8H2,1-2H3;3-6,16-17H,7-8H2,1H3;7H,1-3H3;/q2*-1;;/b;;5-4-;.
What are the key properties of [2-[2-(hydroxymethyl)-6-methoxy-4H-pyridin-4-id-3-yl]-4-pyridinyl]methanol;(Z)-4-hydroxy-3-methylpent-3-en-2-one;iridium;[6-methoxy-5-(4-methoxy-2-pyridinyl)-4H-pyridin-4-id-2-yl]methanol?
[2-[2-(hydroxymethyl)-6-methoxy-4H-pyridin-4-id-3-yl]-4-pyridinyl]methanol;(Z)-4-hydroxy-3-methylpent-3-en-2-one;iridium;[6-methoxy-5-(4-methoxy-2-pyridinyl)-4H-pyridin-4-id-2-yl]methanol has a molecular weight of 796.88 g/mol, XLogP of 3.82, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(hydroxymethyl)-6-methoxy-4H-pyridin-4-id-3-yl]-4-pyridinyl]methanol;(Z)-4-hydroxy-3-methylpent-3-en-2-one;iridium;[6-methoxy-5-(4-methoxy-2-pyridinyl)-4H-pyridin-4-id-2-yl]methanol is sourced from PubChem (CID 58401449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).