ethyl 2-benzyl-7-[2-[methyl(pyridin-2-yl)amino]ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylate

C27H31N3O3 — CID 70023419

IUPACethyl 2-benzyl-7-[2-[methyl(pyridin-2-yl)amino]ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylate
SMILESCCOC(=O)C1c2cc(OCCN(C)c3ccccn3)ccc2CCN1Cc1ccccc1
InChIInChI=1S/C27H31N3O3/c1-3-32-27(31)26-24-19-23(33-18-17-29(2)25-11-7-8-15-28-25)13-12-22(24)14-16-30(26)20-21-9-5-4-6-10-21/h4-13,15,19,26H,3,14,16-18,20H2,1-2H3
InChIKeyIJKFFYSVMRIWMX-UHFFFAOYSA-N
MW445.56 g/mol
LogP4.26
Rot. Bonds9

About ethyl 2-benzyl-7-[2-[methyl(pyridin-2-yl)amino]ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylate

ethyl 2-benzyl-7-[2-[methyl(pyridin-2-yl)amino]ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylate (PubChem CID 70023419) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is ethyl 2-benzyl-7-[2-[methyl(pyridin-2-yl)amino]ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-benzyl-7-[2-[methyl(pyridin-2-yl)amino]ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylate
PubChem CID70023419
Molecular FormulaC27H31N3O3
Molecular Weight445.56 g/mol
Exact Mass445.24
IUPAC Nameethyl 2-benzyl-7-[2-[methyl(pyridin-2-yl)amino]ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylate
SMILESCCOC(=O)C1c2cc(OCCN(C)c3ccccn3)ccc2CCN1Cc1ccccc1
InChIInChI=1S/C27H31N3O3/c1-3-32-27(31)26-24-19-23(33-18-17-29(2)25-11-7-8-15-28-25)13-12-22(24)14-16-30(26)20-21-9-5-4-6-10-21/h4-13,15,19,26H,3,14,16-18,20H2,1-2H3
InChIKeyIJKFFYSVMRIWMX-UHFFFAOYSA-N
XLogP4.26
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzyl-7-[2-[methyl(pyridin-2-yl)amino]ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylate?
The IUPAC name of ethyl 2-benzyl-7-[2-[methyl(pyridin-2-yl)amino]ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylate (CID 70023419) is ethyl 2-benzyl-7-[2-[methyl(pyridin-2-yl)amino]ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylate.
What is the SMILES notation for ethyl 2-benzyl-7-[2-[methyl(pyridin-2-yl)amino]ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylate?
The canonical SMILES for ethyl 2-benzyl-7-[2-[methyl(pyridin-2-yl)amino]ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylate is CCOC(=O)C1c2cc(OCCN(C)c3ccccn3)ccc2CCN1Cc1ccccc1.
What is the InChIKey of ethyl 2-benzyl-7-[2-[methyl(pyridin-2-yl)amino]ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylate?
The InChIKey is IJKFFYSVMRIWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3/c1-3-32-27(31)26-24-19-23(33-18-17-29(2)25-11-7-8-15-28-25)13-12-22(24)14-16-30(26)20-21-9-5-4-6-10-21/h4-13,15,19,26H,3,14,16-18,20H2,1-2H3.
What are the key properties of ethyl 2-benzyl-7-[2-[methyl(pyridin-2-yl)amino]ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylate?
ethyl 2-benzyl-7-[2-[methyl(pyridin-2-yl)amino]ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylate has a molecular weight of 445.56 g/mol, XLogP of 4.26, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzyl-7-[2-[methyl(pyridin-2-yl)amino]ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylate is sourced from PubChem (CID 70023419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).