3-[[(4R)-7-[methyl-(5-methyl-1,2-dihydropyridin-2-yl)amino]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid

C23H26N4O3 — CID 155364443

IUPAC3-[[(4R)-7-[methyl-(5-methyl-1,2-dihydropyridin-2-yl)amino]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid
SMILESCC1=CNC(N(C)c2ccc3c(c2)OCC[C@H]3CNc2cnccc2C(=O)O)C=C1
InChIInChI=1S/C23H26N4O3/c1-15-3-6-22(26-12-15)27(2)17-4-5-18-16(8-10-30-21(18)11-17)13-25-20-14-24-9-7-19(20)23(28)29/h3-7,9,11-12,14,16,22,25-26H,8,10,13H2,1-2H3,(H,28,29)/t16-,22?/m0/s1
InChIKeyUYFFGBSAPAHCIL-CISYCMJJSA-N
MW406.49 g/mol
LogP3.58
Rot. Bonds6

About 3-[[(4R)-7-[methyl-(5-methyl-1,2-dihydropyridin-2-yl)amino]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid

3-[[(4R)-7-[methyl-(5-methyl-1,2-dihydropyridin-2-yl)amino]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid (PubChem CID 155364443) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is 3-[[(4R)-7-[methyl-(5-methyl-1,2-dihydropyridin-2-yl)amino]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-[[(4R)-7-[methyl-(5-methyl-1,2-dihydropyridin-2-yl)amino]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid
PubChem CID155364443
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC Name3-[[(4R)-7-[methyl-(5-methyl-1,2-dihydropyridin-2-yl)amino]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid
SMILESCC1=CNC(N(C)c2ccc3c(c2)OCC[C@H]3CNc2cnccc2C(=O)O)C=C1
InChIInChI=1S/C23H26N4O3/c1-15-3-6-22(26-12-15)27(2)17-4-5-18-16(8-10-30-21(18)11-17)13-25-20-14-24-9-7-19(20)23(28)29/h3-7,9,11-12,14,16,22,25-26H,8,10,13H2,1-2H3,(H,28,29)/t16-,22?/m0/s1
InChIKeyUYFFGBSAPAHCIL-CISYCMJJSA-N
XLogP3.58
TPSA86.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze 3-[[(4R)-7-[methyl-(5-methyl-1,2-dihydropyridin-2-yl)amino]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[(4R)-7-[methyl-(5-methyl-1,2-dihydropyridin-2-yl)amino]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid?
The IUPAC name of 3-[[(4R)-7-[methyl-(5-methyl-1,2-dihydropyridin-2-yl)amino]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid (CID 155364443) is 3-[[(4R)-7-[methyl-(5-methyl-1,2-dihydropyridin-2-yl)amino]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-[[(4R)-7-[methyl-(5-methyl-1,2-dihydropyridin-2-yl)amino]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid?
The canonical SMILES for 3-[[(4R)-7-[methyl-(5-methyl-1,2-dihydropyridin-2-yl)amino]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid is CC1=CNC(N(C)c2ccc3c(c2)OCC[C@H]3CNc2cnccc2C(=O)O)C=C1.
What is the InChIKey of 3-[[(4R)-7-[methyl-(5-methyl-1,2-dihydropyridin-2-yl)amino]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid?
The InChIKey is UYFFGBSAPAHCIL-CISYCMJJSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-15-3-6-22(26-12-15)27(2)17-4-5-18-16(8-10-30-21(18)11-17)13-25-20-14-24-9-7-19(20)23(28)29/h3-7,9,11-12,14,16,22,25-26H,8,10,13H2,1-2H3,(H,28,29)/t16-,22?/m0/s1.
What are the key properties of 3-[[(4R)-7-[methyl-(5-methyl-1,2-dihydropyridin-2-yl)amino]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid?
3-[[(4R)-7-[methyl-(5-methyl-1,2-dihydropyridin-2-yl)amino]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid has a molecular weight of 406.49 g/mol, XLogP of 3.58, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4R)-7-[methyl-(5-methyl-1,2-dihydropyridin-2-yl)amino]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid is sourced from PubChem (CID 155364443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).