3-[[(4R)-7-[methyl-(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid

C23H24N4O3 — CID 118598006

IUPAC3-[[(4R)-7-[methyl-(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid
SMILESCc1cccc(N(C)c2ccc3c(c2)OCC[C@H]3CNc2cnccc2C(=O)O)n1
InChIInChI=1S/C23H24N4O3/c1-15-4-3-5-22(26-15)27(2)17-6-7-18-16(9-11-30-21(18)12-17)13-25-20-14-24-10-8-19(20)23(28)29/h3-8,10,12,14,16,25H,9,11,13H2,1-2H3,(H,28,29)/t16-/m0/s1
InChIKeyJLYCPQVADWALOI-INIZCTEOSA-N
MW404.47 g/mol
LogP4.23
Rot. Bonds6

About 3-[[(4R)-7-[methyl-(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid

3-[[(4R)-7-[methyl-(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid (PubChem CID 118598006) has the molecular formula C23H24N4O3 and a molecular weight of 404.47 g/mol. Its IUPAC name is 3-[[(4R)-7-[methyl-(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-[[(4R)-7-[methyl-(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid
PubChem CID118598006
Molecular FormulaC23H24N4O3
Molecular Weight404.47 g/mol
Exact Mass404.18
IUPAC Name3-[[(4R)-7-[methyl-(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid
SMILESCc1cccc(N(C)c2ccc3c(c2)OCC[C@H]3CNc2cnccc2C(=O)O)n1
InChIInChI=1S/C23H24N4O3/c1-15-4-3-5-22(26-15)27(2)17-6-7-18-16(9-11-30-21(18)12-17)13-25-20-14-24-10-8-19(20)23(28)29/h3-8,10,12,14,16,25H,9,11,13H2,1-2H3,(H,28,29)/t16-/m0/s1
InChIKeyJLYCPQVADWALOI-INIZCTEOSA-N
XLogP4.23
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[(4R)-7-[methyl-(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid?
The IUPAC name of 3-[[(4R)-7-[methyl-(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid (CID 118598006) is 3-[[(4R)-7-[methyl-(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-[[(4R)-7-[methyl-(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid?
The canonical SMILES for 3-[[(4R)-7-[methyl-(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid is Cc1cccc(N(C)c2ccc3c(c2)OCC[C@H]3CNc2cnccc2C(=O)O)n1.
What is the InChIKey of 3-[[(4R)-7-[methyl-(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid?
The InChIKey is JLYCPQVADWALOI-INIZCTEOSA-N. The full InChI is InChI=1S/C23H24N4O3/c1-15-4-3-5-22(26-15)27(2)17-6-7-18-16(9-11-30-21(18)12-17)13-25-20-14-24-10-8-19(20)23(28)29/h3-8,10,12,14,16,25H,9,11,13H2,1-2H3,(H,28,29)/t16-/m0/s1.
What are the key properties of 3-[[(4R)-7-[methyl-(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid?
3-[[(4R)-7-[methyl-(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid has a molecular weight of 404.47 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4R)-7-[methyl-(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid is sourced from PubChem (CID 118598006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).