methyl 3-[[(4R)-7-(N-methyl-4-propoxyanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylate

C27H31N3O4 — CID 118598010

IUPACmethyl 3-[[(4R)-7-(N-methyl-4-propoxyanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylate
SMILESCCCOc1ccc(N(C)c2ccc3c(c2)OCC[C@H]3CNc2cnccc2C(=O)OC)cc1
InChIInChI=1S/C27H31N3O4/c1-4-14-33-22-8-5-20(6-9-22)30(2)21-7-10-23-19(12-15-34-26(23)16-21)17-29-25-18-28-13-11-24(25)27(31)32-3/h5-11,13,16,18-19,29H,4,12,14-15,17H2,1-3H3/t19-/m0/s1
InChIKeyKZDOAXOPXPULOV-IBGZPJMESA-N
MW461.56 g/mol
LogP5.40
Rot. Bonds9

About methyl 3-[[(4R)-7-(N-methyl-4-propoxyanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylate

methyl 3-[[(4R)-7-(N-methyl-4-propoxyanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylate (PubChem CID 118598010) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is methyl 3-[[(4R)-7-(N-methyl-4-propoxyanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[(4R)-7-(N-methyl-4-propoxyanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylate
PubChem CID118598010
Molecular FormulaC27H31N3O4
Molecular Weight461.56 g/mol
Exact Mass461.23
IUPAC Namemethyl 3-[[(4R)-7-(N-methyl-4-propoxyanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylate
SMILESCCCOc1ccc(N(C)c2ccc3c(c2)OCC[C@H]3CNc2cnccc2C(=O)OC)cc1
InChIInChI=1S/C27H31N3O4/c1-4-14-33-22-8-5-20(6-9-22)30(2)21-7-10-23-19(12-15-34-26(23)16-21)17-29-25-18-28-13-11-24(25)27(31)32-3/h5-11,13,16,18-19,29H,4,12,14-15,17H2,1-3H3/t19-/m0/s1
InChIKeyKZDOAXOPXPULOV-IBGZPJMESA-N
XLogP5.40
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.56
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(4R)-7-(N-methyl-4-propoxyanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylate?
The IUPAC name of methyl 3-[[(4R)-7-(N-methyl-4-propoxyanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylate (CID 118598010) is methyl 3-[[(4R)-7-(N-methyl-4-propoxyanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylate.
What is the SMILES notation for methyl 3-[[(4R)-7-(N-methyl-4-propoxyanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylate?
The canonical SMILES for methyl 3-[[(4R)-7-(N-methyl-4-propoxyanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylate is CCCOc1ccc(N(C)c2ccc3c(c2)OCC[C@H]3CNc2cnccc2C(=O)OC)cc1.
What is the InChIKey of methyl 3-[[(4R)-7-(N-methyl-4-propoxyanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylate?
The InChIKey is KZDOAXOPXPULOV-IBGZPJMESA-N. The full InChI is InChI=1S/C27H31N3O4/c1-4-14-33-22-8-5-20(6-9-22)30(2)21-7-10-23-19(12-15-34-26(23)16-21)17-29-25-18-28-13-11-24(25)27(31)32-3/h5-11,13,16,18-19,29H,4,12,14-15,17H2,1-3H3/t19-/m0/s1.
What are the key properties of methyl 3-[[(4R)-7-(N-methyl-4-propoxyanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylate?
methyl 3-[[(4R)-7-(N-methyl-4-propoxyanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylate has a molecular weight of 461.56 g/mol, XLogP of 5.40, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(4R)-7-(N-methyl-4-propoxyanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylate is sourced from PubChem (CID 118598010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).