methyl 6-[[[5-[hydroxy(methoxy)methyl]-2-pyridinyl]methyl-[(5-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate

C24H26N4O6 — CID 134274854

IUPACmethyl 6-[[[5-[hydroxy(methoxy)methyl]-2-pyridinyl]methyl-[(5-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(CN(Cc2ccc(C(=O)OC)cn2)Cc2ccc(C(O)OC)cn2)nc1
InChIInChI=1S/C24H26N4O6/c1-32-22(29)16-4-7-19(25-10-16)13-28(14-20-8-5-17(11-26-20)23(30)33-2)15-21-9-6-18(12-27-21)24(31)34-3/h4-12,22,29H,13-15H2,1-3H3
InChIKeyBKAOFFQMJXXWDM-UHFFFAOYSA-N
MW466.49 g/mol
LogP2.28
Rot. Bonds10

About methyl 6-[[[5-[hydroxy(methoxy)methyl]-2-pyridinyl]methyl-[(5-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate

methyl 6-[[[5-[hydroxy(methoxy)methyl]-2-pyridinyl]methyl-[(5-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate (PubChem CID 134274854) has the molecular formula C24H26N4O6 and a molecular weight of 466.49 g/mol. Its IUPAC name is methyl 6-[[[5-[hydroxy(methoxy)methyl]-2-pyridinyl]methyl-[(5-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[[5-[hydroxy(methoxy)methyl]-2-pyridinyl]methyl-[(5-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate
PubChem CID134274854
Molecular FormulaC24H26N4O6
Molecular Weight466.49 g/mol
Exact Mass466.19
IUPAC Namemethyl 6-[[[5-[hydroxy(methoxy)methyl]-2-pyridinyl]methyl-[(5-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(CN(Cc2ccc(C(=O)OC)cn2)Cc2ccc(C(O)OC)cn2)nc1
InChIInChI=1S/C24H26N4O6/c1-32-22(29)16-4-7-19(25-10-16)13-28(14-20-8-5-17(11-26-20)23(30)33-2)15-21-9-6-18(12-27-21)24(31)34-3/h4-12,22,29H,13-15H2,1-3H3
InChIKeyBKAOFFQMJXXWDM-UHFFFAOYSA-N
XLogP2.28
TPSA123.97 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 6-[[[5-[hydroxy(methoxy)methyl]-2-pyridinyl]methyl-[(5-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate with MolForge

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Related Compounds

Hepronicate
CID 3588
(2,2'-Bipyridine)-5,5'-dicarboxylic acid
CID 192744
4'-(Methoxycarbonyl)-[2,2'-bipyridine]-4-carboxylic acid
CID 25138011
(2,2'-Bipyridine)-5-carboxylic acid
CID 192752
6-Hydroxymethyl-nicotinic acid methyl ester
CID 789414
Methyl 6-[3-(4-phenylpiperazin-1-yl)piperidine-1-carbonyl]pyridine-3-carboxylate
CID 24791265
2,2':6',2''-Terpyridine-4'-carboxylic Acid
CID 2762749
Methyl 2,2':6',2''-Terpyridine-4'-carboxylate
CID 10589647
Diethyl [2,2'-Bipyridine]-5,5'-dicarboxylate
CID 12227215
Dimethyl 2,2'-Bipyridine-5,5'-dicarboxylate
CID 12970938
Trimethyl 2,2':6',2''-Terpyridine-4,4',4''-tricarboxylate
CID 66776557
1-Benzyl-5-ethoxycarbonyl-2-(hydroxyimino-methyl)-pyridinium
CID 135755222

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[[5-[hydroxy(methoxy)methyl]-2-pyridinyl]methyl-[(5-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[[[5-[hydroxy(methoxy)methyl]-2-pyridinyl]methyl-[(5-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate (CID 134274854) is methyl 6-[[[5-[hydroxy(methoxy)methyl]-2-pyridinyl]methyl-[(5-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[[[5-[hydroxy(methoxy)methyl]-2-pyridinyl]methyl-[(5-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[[[5-[hydroxy(methoxy)methyl]-2-pyridinyl]methyl-[(5-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate is COC(=O)c1ccc(CN(Cc2ccc(C(=O)OC)cn2)Cc2ccc(C(O)OC)cn2)nc1.
What is the InChIKey of methyl 6-[[[5-[hydroxy(methoxy)methyl]-2-pyridinyl]methyl-[(5-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate?
The InChIKey is BKAOFFQMJXXWDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O6/c1-32-22(29)16-4-7-19(25-10-16)13-28(14-20-8-5-17(11-26-20)23(30)33-2)15-21-9-6-18(12-27-21)24(31)34-3/h4-12,22,29H,13-15H2,1-3H3.
What are the key properties of methyl 6-[[[5-[hydroxy(methoxy)methyl]-2-pyridinyl]methyl-[(5-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate?
methyl 6-[[[5-[hydroxy(methoxy)methyl]-2-pyridinyl]methyl-[(5-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate has a molecular weight of 466.49 g/mol, XLogP of 2.28, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[[5-[hydroxy(methoxy)methyl]-2-pyridinyl]methyl-[(5-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate is sourced from PubChem (CID 134274854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).