butanoyloxymethyl 6-[6-[6-(butanoyloxymethoxycarbonyl)-2-pyridinyl]-4-(hydroxymethyl)-2-pyridinyl]pyridine-2-carboxylate

C28H29N3O9 — CID 126503595

IUPACbutanoyloxymethyl 6-[6-[6-(butanoyloxymethoxycarbonyl)-2-pyridinyl]-4-(hydroxymethyl)-2-pyridinyl]pyridine-2-carboxylate
SMILESCCCC(=O)OCOC(=O)c1cccc(-c2cc(CO)cc(-c3cccc(C(=O)OCOC(=O)CCC)n3)n2)n1
InChIInChI=1S/C28H29N3O9/c1-3-7-25(33)37-16-39-27(35)21-11-5-9-19(29-21)23-13-18(15-32)14-24(31-23)20-10-6-12-22(30-20)28(36)40-17-38-26(34)8-4-2/h5-6,9-14,32H,3-4,7-8,15-17H2,1-2H3
InChIKeyKSEJSFJBRCRXHG-UHFFFAOYSA-N
MW551.55 g/mol
LogP3.61
Rot. Bonds13

About butanoyloxymethyl 6-[6-[6-(butanoyloxymethoxycarbonyl)-2-pyridinyl]-4-(hydroxymethyl)-2-pyridinyl]pyridine-2-carboxylate

butanoyloxymethyl 6-[6-[6-(butanoyloxymethoxycarbonyl)-2-pyridinyl]-4-(hydroxymethyl)-2-pyridinyl]pyridine-2-carboxylate (PubChem CID 126503595) has the molecular formula C28H29N3O9 and a molecular weight of 551.55 g/mol. Its IUPAC name is butanoyloxymethyl 6-[6-[6-(butanoyloxymethoxycarbonyl)-2-pyridinyl]-4-(hydroxymethyl)-2-pyridinyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namebutanoyloxymethyl 6-[6-[6-(butanoyloxymethoxycarbonyl)-2-pyridinyl]-4-(hydroxymethyl)-2-pyridinyl]pyridine-2-carboxylate
PubChem CID126503595
Molecular FormulaC28H29N3O9
Molecular Weight551.55 g/mol
Exact Mass551.19
IUPAC Namebutanoyloxymethyl 6-[6-[6-(butanoyloxymethoxycarbonyl)-2-pyridinyl]-4-(hydroxymethyl)-2-pyridinyl]pyridine-2-carboxylate
SMILESCCCC(=O)OCOC(=O)c1cccc(-c2cc(CO)cc(-c3cccc(C(=O)OCOC(=O)CCC)n3)n2)n1
InChIInChI=1S/C28H29N3O9/c1-3-7-25(33)37-16-39-27(35)21-11-5-9-19(29-21)23-13-18(15-32)14-24(31-23)20-10-6-12-22(30-20)28(36)40-17-38-26(34)8-4-2/h5-6,9-14,32H,3-4,7-8,15-17H2,1-2H3
InChIKeyKSEJSFJBRCRXHG-UHFFFAOYSA-N
XLogP3.61
TPSA164.10 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.55
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze butanoyloxymethyl 6-[6-[6-(butanoyloxymethoxycarbonyl)-2-pyridinyl]-4-(hydroxymethyl)-2-pyridinyl]pyridine-2-carboxylate with MolForge

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Related Compounds

[2,2':6',2''-Terpyridine]-6,6''-dicarboxylic acid
CID 22355148
1,7,10,22-Tetramethyl-8,12,20,24,25,29-hexaoxa-27,30-diazapentacyclo[20.2.2.27,10.12,6.114,18]triaconta-2(30),3,5,14,16,18(27)-hexaene-13,19-dione
CID 102385727
Trimethyl [2,2'-bipyridine]-4,6,6'-tricarboxylate
CID 170564942
methyl 6-{[(3S*,4S*)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]methyl}pyridine-2-carboxylate
CID 50982443
Ethyl 6-methyl-4-(trifluoromethyl)pyridine-2-carboxylate;[6-methyl-4-(trifluoromethyl)-2-pyridinyl]methanol
CID 162206145
Tert-butyl 2-[6-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-6-methylpyridine-4-carboxylate
CID 15163187
Methyl 6-(hydroxy(phenyl)methyl)picolinate
CID 155269056
6-[6-(6-Methyl-2-pyridinyl)-2-pyridinyl]pyridine-2-carboxylic acid
CID 91163878
[2,2'-Bipyridine]-4,4',6,6'-tetracarboxylic acid
CID 101786177
Diethyl 4-[4-[2,6-bis(ethoxycarbonyl)-4-pyridinyl]phenyl]pyridine-2,6-dicarboxylate
CID 102532093
6-[1-(6-Carboxy-2-pyridinyl)-1-methoxypropyl]pyridine-2-carboxylic acid;hydrate
CID 139054175
6-(4,6-Dicarboxy-2-pyridinyl)pyridine-2,4-dicarboxylic acid;dihydrate
CID 139194542

Frequently Asked Questions

What is the IUPAC name of butanoyloxymethyl 6-[6-[6-(butanoyloxymethoxycarbonyl)-2-pyridinyl]-4-(hydroxymethyl)-2-pyridinyl]pyridine-2-carboxylate?
The IUPAC name of butanoyloxymethyl 6-[6-[6-(butanoyloxymethoxycarbonyl)-2-pyridinyl]-4-(hydroxymethyl)-2-pyridinyl]pyridine-2-carboxylate (CID 126503595) is butanoyloxymethyl 6-[6-[6-(butanoyloxymethoxycarbonyl)-2-pyridinyl]-4-(hydroxymethyl)-2-pyridinyl]pyridine-2-carboxylate.
What is the SMILES notation for butanoyloxymethyl 6-[6-[6-(butanoyloxymethoxycarbonyl)-2-pyridinyl]-4-(hydroxymethyl)-2-pyridinyl]pyridine-2-carboxylate?
The canonical SMILES for butanoyloxymethyl 6-[6-[6-(butanoyloxymethoxycarbonyl)-2-pyridinyl]-4-(hydroxymethyl)-2-pyridinyl]pyridine-2-carboxylate is CCCC(=O)OCOC(=O)c1cccc(-c2cc(CO)cc(-c3cccc(C(=O)OCOC(=O)CCC)n3)n2)n1.
What is the InChIKey of butanoyloxymethyl 6-[6-[6-(butanoyloxymethoxycarbonyl)-2-pyridinyl]-4-(hydroxymethyl)-2-pyridinyl]pyridine-2-carboxylate?
The InChIKey is KSEJSFJBRCRXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O9/c1-3-7-25(33)37-16-39-27(35)21-11-5-9-19(29-21)23-13-18(15-32)14-24(31-23)20-10-6-12-22(30-20)28(36)40-17-38-26(34)8-4-2/h5-6,9-14,32H,3-4,7-8,15-17H2,1-2H3.
What are the key properties of butanoyloxymethyl 6-[6-[6-(butanoyloxymethoxycarbonyl)-2-pyridinyl]-4-(hydroxymethyl)-2-pyridinyl]pyridine-2-carboxylate?
butanoyloxymethyl 6-[6-[6-(butanoyloxymethoxycarbonyl)-2-pyridinyl]-4-(hydroxymethyl)-2-pyridinyl]pyridine-2-carboxylate has a molecular weight of 551.55 g/mol, XLogP of 3.61, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for butanoyloxymethyl 6-[6-[6-(butanoyloxymethoxycarbonyl)-2-pyridinyl]-4-(hydroxymethyl)-2-pyridinyl]pyridine-2-carboxylate is sourced from PubChem (CID 126503595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).