methyl 2-(hydroxymethyl)-6-[[[5-methyl-4-(3-phenylpropyl)-1,2,4-triazol-3-yl]methylamino]methyl]pyridine-4-carboxylate

C22H27N5O3 — CID 118905666

IUPACmethyl 2-(hydroxymethyl)-6-[[[5-methyl-4-(3-phenylpropyl)-1,2,4-triazol-3-yl]methylamino]methyl]pyridine-4-carboxylate
SMILESCOC(=O)c1cc(CO)nc(CNCc2nnc(C)n2CCCc2ccccc2)c1
InChIInChI=1S/C22H27N5O3/c1-16-25-26-21(27(16)10-6-9-17-7-4-3-5-8-17)14-23-13-19-11-18(22(29)30-2)12-20(15-28)24-19/h3-5,7-8,11-12,23,28H,6,9-10,13-15H2,1-2H3
InChIKeyMJWNPFAMKJNZOG-UHFFFAOYSA-N
MW409.49 g/mol
LogP2.18
Rot. Bonds10

About methyl 2-(hydroxymethyl)-6-[[[5-methyl-4-(3-phenylpropyl)-1,2,4-triazol-3-yl]methylamino]methyl]pyridine-4-carboxylate

methyl 2-(hydroxymethyl)-6-[[[5-methyl-4-(3-phenylpropyl)-1,2,4-triazol-3-yl]methylamino]methyl]pyridine-4-carboxylate (PubChem CID 118905666) has the molecular formula C22H27N5O3 and a molecular weight of 409.49 g/mol. Its IUPAC name is methyl 2-(hydroxymethyl)-6-[[[5-methyl-4-(3-phenylpropyl)-1,2,4-triazol-3-yl]methylamino]methyl]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(hydroxymethyl)-6-[[[5-methyl-4-(3-phenylpropyl)-1,2,4-triazol-3-yl]methylamino]methyl]pyridine-4-carboxylate
PubChem CID118905666
Molecular FormulaC22H27N5O3
Molecular Weight409.49 g/mol
Exact Mass409.21
IUPAC Namemethyl 2-(hydroxymethyl)-6-[[[5-methyl-4-(3-phenylpropyl)-1,2,4-triazol-3-yl]methylamino]methyl]pyridine-4-carboxylate
SMILESCOC(=O)c1cc(CO)nc(CNCc2nnc(C)n2CCCc2ccccc2)c1
InChIInChI=1S/C22H27N5O3/c1-16-25-26-21(27(16)10-6-9-17-7-4-3-5-8-17)14-23-13-19-11-18(22(29)30-2)12-20(15-28)24-19/h3-5,7-8,11-12,23,28H,6,9-10,13-15H2,1-2H3
InChIKeyMJWNPFAMKJNZOG-UHFFFAOYSA-N
XLogP2.18
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 2-(hydroxymethyl)-6-[[[5-methyl-4-(3-phenylpropyl)-1,2,4-triazol-3-yl]methylamino]methyl]pyridine-4-carboxylate with MolForge

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Related Compounds

2-[[[5-Ethyl-1-[(4-fluorophenyl)methyl]imidazol-2-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid
CID 118905442
2-[[[1-[(4-Fluorophenyl)methyl]imidazol-2-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid
CID 118905498
Methyl 2-(acetyloxymethyl)-6-[[[4-[(4-fluorophenyl)methyl]-5-(1-hydroxyethyl)-1,2,4-triazol-3-yl]methylamino]methyl]pyridine-4-carboxylate
CID 118905503
Methyl 6-{[({4-[(4-fluorophenyl)methyl]-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl}methyl)amino]methyl}-2-methylpyridine-4-carboxylate
CID 118905523
Methyl 6-{[({5-ethyl-4-[(4-fluorophenyl)methyl]-4H-1,2,4-triazol-3-yl}methyl)amino]methyl}-2-methylpyridine-4-carboxylate
CID 118905548
2-[[[5-Ethyl-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methylamino]methyl]-6-methylpyridine-4-carboxylic acid
CID 118905550
2-[[[4-[(4-Fluorophenyl)methyl]-5-(1-hydroxyethyl)-1,2,4-triazol-3-yl]methylamino]methyl]-6-methylpyridine-4-carboxylic acid
CID 118905566
2-[[[1-[(4-Fluorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid
CID 118905599
2-[[[5-Ethyl-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid
CID 118905611
Methyl 2-[[[4-[(4-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylate
CID 118905639
2-[[[4-[(4-Fluorophenyl)methyl]-5-propyl-1,2,4-triazol-3-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid
CID 118905642
Methyl 2-[(acetyloxy)methyl]-6-{[({4-[(4-fluorophenyl)methyl]-5-propyl-4H-1,2,4-triazol-3-yl}methyl)amino]methyl}pyridine-4-carboxylate
CID 118905732

Frequently Asked Questions

What is the IUPAC name of methyl 2-(hydroxymethyl)-6-[[[5-methyl-4-(3-phenylpropyl)-1,2,4-triazol-3-yl]methylamino]methyl]pyridine-4-carboxylate?
The IUPAC name of methyl 2-(hydroxymethyl)-6-[[[5-methyl-4-(3-phenylpropyl)-1,2,4-triazol-3-yl]methylamino]methyl]pyridine-4-carboxylate (CID 118905666) is methyl 2-(hydroxymethyl)-6-[[[5-methyl-4-(3-phenylpropyl)-1,2,4-triazol-3-yl]methylamino]methyl]pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-(hydroxymethyl)-6-[[[5-methyl-4-(3-phenylpropyl)-1,2,4-triazol-3-yl]methylamino]methyl]pyridine-4-carboxylate?
The canonical SMILES for methyl 2-(hydroxymethyl)-6-[[[5-methyl-4-(3-phenylpropyl)-1,2,4-triazol-3-yl]methylamino]methyl]pyridine-4-carboxylate is COC(=O)c1cc(CO)nc(CNCc2nnc(C)n2CCCc2ccccc2)c1.
What is the InChIKey of methyl 2-(hydroxymethyl)-6-[[[5-methyl-4-(3-phenylpropyl)-1,2,4-triazol-3-yl]methylamino]methyl]pyridine-4-carboxylate?
The InChIKey is MJWNPFAMKJNZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3/c1-16-25-26-21(27(16)10-6-9-17-7-4-3-5-8-17)14-23-13-19-11-18(22(29)30-2)12-20(15-28)24-19/h3-5,7-8,11-12,23,28H,6,9-10,13-15H2,1-2H3.
What are the key properties of methyl 2-(hydroxymethyl)-6-[[[5-methyl-4-(3-phenylpropyl)-1,2,4-triazol-3-yl]methylamino]methyl]pyridine-4-carboxylate?
methyl 2-(hydroxymethyl)-6-[[[5-methyl-4-(3-phenylpropyl)-1,2,4-triazol-3-yl]methylamino]methyl]pyridine-4-carboxylate has a molecular weight of 409.49 g/mol, XLogP of 2.18, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(hydroxymethyl)-6-[[[5-methyl-4-(3-phenylpropyl)-1,2,4-triazol-3-yl]methylamino]methyl]pyridine-4-carboxylate is sourced from PubChem (CID 118905666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).