3-[[(4R)-7-(4-methoxy-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid

C24H25N3O4 — CID 118597772

IUPAC3-[[(4R)-7-(4-methoxy-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid
SMILESCOc1ccc(N(C)c2ccc3c(c2)OCC[C@H]3CNc2cnccc2C(=O)O)cc1
InChIInChI=1S/C24H25N3O4/c1-27(17-3-6-19(30-2)7-4-17)18-5-8-20-16(10-12-31-23(20)13-18)14-26-22-15-25-11-9-21(22)24(28)29/h3-9,11,13,15-16,26H,10,12,14H2,1-2H3,(H,28,29)/t16-/m0/s1
InChIKeyLUSJYIUAVSJRDT-INIZCTEOSA-N
MW419.48 g/mol
LogP4.53
Rot. Bonds7

About 3-[[(4R)-7-(4-methoxy-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid

3-[[(4R)-7-(4-methoxy-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid (PubChem CID 118597772) has the molecular formula C24H25N3O4 and a molecular weight of 419.48 g/mol. Its IUPAC name is 3-[[(4R)-7-(4-methoxy-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-[[(4R)-7-(4-methoxy-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid
PubChem CID118597772
Molecular FormulaC24H25N3O4
Molecular Weight419.48 g/mol
Exact Mass419.18
IUPAC Name3-[[(4R)-7-(4-methoxy-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid
SMILESCOc1ccc(N(C)c2ccc3c(c2)OCC[C@H]3CNc2cnccc2C(=O)O)cc1
InChIInChI=1S/C24H25N3O4/c1-27(17-3-6-19(30-2)7-4-17)18-5-8-20-16(10-12-31-23(20)13-18)14-26-22-15-25-11-9-21(22)24(28)29/h3-9,11,13,15-16,26H,10,12,14H2,1-2H3,(H,28,29)/t16-/m0/s1
InChIKeyLUSJYIUAVSJRDT-INIZCTEOSA-N
XLogP4.53
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[(4R)-7-(4-methoxy-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid?
The IUPAC name of 3-[[(4R)-7-(4-methoxy-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid (CID 118597772) is 3-[[(4R)-7-(4-methoxy-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-[[(4R)-7-(4-methoxy-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid?
The canonical SMILES for 3-[[(4R)-7-(4-methoxy-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid is COc1ccc(N(C)c2ccc3c(c2)OCC[C@H]3CNc2cnccc2C(=O)O)cc1.
What is the InChIKey of 3-[[(4R)-7-(4-methoxy-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid?
The InChIKey is LUSJYIUAVSJRDT-INIZCTEOSA-N. The full InChI is InChI=1S/C24H25N3O4/c1-27(17-3-6-19(30-2)7-4-17)18-5-8-20-16(10-12-31-23(20)13-18)14-26-22-15-25-11-9-21(22)24(28)29/h3-9,11,13,15-16,26H,10,12,14H2,1-2H3,(H,28,29)/t16-/m0/s1.
What are the key properties of 3-[[(4R)-7-(4-methoxy-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid?
3-[[(4R)-7-(4-methoxy-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid has a molecular weight of 419.48 g/mol, XLogP of 4.53, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4R)-7-(4-methoxy-N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid is sourced from PubChem (CID 118597772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).