2-[[(2R)-1,4-dioxan-2-yl]methyl-methylamino]-5-[(4-methylbenzoyl)amino]pyridine-3-carboxylic acid

C20H23N3O5 — CID 95075708

IUPAC2-[[(2R)-1,4-dioxan-2-yl]methyl-methylamino]-5-[(4-methylbenzoyl)amino]pyridine-3-carboxylic acid
SMILESCc1ccc(C(=O)Nc2cnc(N(C)C[C@@H]3COCCO3)c(C(=O)O)c2)cc1
InChIInChI=1S/C20H23N3O5/c1-13-3-5-14(6-4-13)19(24)22-15-9-17(20(25)26)18(21-10-15)23(2)11-16-12-27-7-8-28-16/h3-6,9-10,16H,7-8,11-12H2,1-2H3,(H,22,24)(H,25,26)/t16-/m1/s1
InChIKeyYRDDYYNYDPUTAM-MRXNPFEDSA-N
MW385.42 g/mol
LogP2.19
Rot. Bonds6

About 2-[[(2R)-1,4-dioxan-2-yl]methyl-methylamino]-5-[(4-methylbenzoyl)amino]pyridine-3-carboxylic acid

2-[[(2R)-1,4-dioxan-2-yl]methyl-methylamino]-5-[(4-methylbenzoyl)amino]pyridine-3-carboxylic acid (PubChem CID 95075708) has the molecular formula C20H23N3O5 and a molecular weight of 385.42 g/mol. Its IUPAC name is 2-[[(2R)-1,4-dioxan-2-yl]methyl-methylamino]-5-[(4-methylbenzoyl)amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[[(2R)-1,4-dioxan-2-yl]methyl-methylamino]-5-[(4-methylbenzoyl)amino]pyridine-3-carboxylic acid
PubChem CID95075708
Molecular FormulaC20H23N3O5
Molecular Weight385.42 g/mol
Exact Mass385.16
IUPAC Name2-[[(2R)-1,4-dioxan-2-yl]methyl-methylamino]-5-[(4-methylbenzoyl)amino]pyridine-3-carboxylic acid
SMILESCc1ccc(C(=O)Nc2cnc(N(C)C[C@@H]3COCCO3)c(C(=O)O)c2)cc1
InChIInChI=1S/C20H23N3O5/c1-13-3-5-14(6-4-13)19(24)22-15-9-17(20(25)26)18(21-10-15)23(2)11-16-12-27-7-8-28-16/h3-6,9-10,16H,7-8,11-12H2,1-2H3,(H,22,24)(H,25,26)/t16-/m1/s1
InChIKeyYRDDYYNYDPUTAM-MRXNPFEDSA-N
XLogP2.19
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[(2R)-1,4-dioxan-2-yl]methyl-methylamino]-5-[(4-methylbenzoyl)amino]pyridine-3-carboxylic acid with MolForge

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Related Compounds

2-[butyl(methyl)amino]-5-[(4-methylbenzoyl)amino]pyridine-3-carboxylic acid
CID 53093980
2-[[(2S)-1,4-dioxan-2-yl]methyl-methylamino]-5-[(3-methylbenzoyl)amino]benzoic acid
CID 94083671
2-[1,4-dioxan-2-ylmethyl(methyl)amino]-5-[(4-fluorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060831
2-[2-(1-adamantyl)ethyl-ethylamino]-5-[(4-methylbenzoyl)amino]pyridine-3-carboxylic acid
CID 53210721
2-[1,4-dioxan-2-ylmethyl(methyl)amino]-5-[(2-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060836
2-[butyl(methyl)amino]-5-[(4-chlorobenzoyl)amino]pyridine-3-carboxylic acid
CID 53093981
4-[[(2R)-1,4-dioxan-2-yl]methyl-methylamino]-3-[(2-methylbenzoyl)amino]benzoic acid
CID 95064029
2-[benzyl(methyl)amino]-5-[(2-methylbenzoyl)amino]pyridine-3-carboxylic acid
CID 53094025
2-[butyl(methyl)amino]-5-[(2-methylbenzoyl)amino]pyridine-3-carboxylic acid
CID 53093984
5-benzamido-2-[bis(2-methylpropyl)amino]pyridine-3-carboxylic acid
CID 53094198
5-[(4-methylbenzoyl)amino]-2-[4-[methyl(3-propan-2-yloxypropyl)amino]piperidin-1-yl]pyridine-3-carboxylic acid
CID 83283318
N-(1,4-dioxan-2-ylmethyl)-2,4-dimethylbenzamide;ethane
CID 178150014

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-1,4-dioxan-2-yl]methyl-methylamino]-5-[(4-methylbenzoyl)amino]pyridine-3-carboxylic acid?
The IUPAC name of 2-[[(2R)-1,4-dioxan-2-yl]methyl-methylamino]-5-[(4-methylbenzoyl)amino]pyridine-3-carboxylic acid (CID 95075708) is 2-[[(2R)-1,4-dioxan-2-yl]methyl-methylamino]-5-[(4-methylbenzoyl)amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[[(2R)-1,4-dioxan-2-yl]methyl-methylamino]-5-[(4-methylbenzoyl)amino]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[[(2R)-1,4-dioxan-2-yl]methyl-methylamino]-5-[(4-methylbenzoyl)amino]pyridine-3-carboxylic acid is Cc1ccc(C(=O)Nc2cnc(N(C)C[C@@H]3COCCO3)c(C(=O)O)c2)cc1.
What is the InChIKey of 2-[[(2R)-1,4-dioxan-2-yl]methyl-methylamino]-5-[(4-methylbenzoyl)amino]pyridine-3-carboxylic acid?
The InChIKey is YRDDYYNYDPUTAM-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H23N3O5/c1-13-3-5-14(6-4-13)19(24)22-15-9-17(20(25)26)18(21-10-15)23(2)11-16-12-27-7-8-28-16/h3-6,9-10,16H,7-8,11-12H2,1-2H3,(H,22,24)(H,25,26)/t16-/m1/s1.
What are the key properties of 2-[[(2R)-1,4-dioxan-2-yl]methyl-methylamino]-5-[(4-methylbenzoyl)amino]pyridine-3-carboxylic acid?
2-[[(2R)-1,4-dioxan-2-yl]methyl-methylamino]-5-[(4-methylbenzoyl)amino]pyridine-3-carboxylic acid has a molecular weight of 385.42 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-1,4-dioxan-2-yl]methyl-methylamino]-5-[(4-methylbenzoyl)amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 95075708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).