methyl 1-(6-methoxy-3-pyridinyl)-4-phenylisoquinoline-3-carboxylate

C23H18N2O3 — CID 138975152

IUPACmethyl 1-(6-methoxy-3-pyridinyl)-4-phenylisoquinoline-3-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(OC)nc2)c2ccccc2c1-c1ccccc1
InChIInChI=1S/C23H18N2O3/c1-27-19-13-12-16(14-24-19)21-18-11-7-6-10-17(18)20(15-8-4-3-5-9-15)22(25-21)23(26)28-2/h3-14H,1-2H3
InChIKeyILZRLLBDFGJALF-UHFFFAOYSA-N
MW370.41 g/mol
LogP4.76
Rot. Bonds4

About methyl 1-(6-methoxy-3-pyridinyl)-4-phenylisoquinoline-3-carboxylate

methyl 1-(6-methoxy-3-pyridinyl)-4-phenylisoquinoline-3-carboxylate (PubChem CID 138975152) has the molecular formula C23H18N2O3 and a molecular weight of 370.41 g/mol. Its IUPAC name is methyl 1-(6-methoxy-3-pyridinyl)-4-phenylisoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(6-methoxy-3-pyridinyl)-4-phenylisoquinoline-3-carboxylate
PubChem CID138975152
Molecular FormulaC23H18N2O3
Molecular Weight370.41 g/mol
Exact Mass370.13
IUPAC Namemethyl 1-(6-methoxy-3-pyridinyl)-4-phenylisoquinoline-3-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(OC)nc2)c2ccccc2c1-c1ccccc1
InChIInChI=1S/C23H18N2O3/c1-27-19-13-12-16(14-24-19)21-18-11-7-6-10-17(18)20(15-8-4-3-5-9-15)22(25-21)23(26)28-2/h3-14H,1-2H3
InChIKeyILZRLLBDFGJALF-UHFFFAOYSA-N
XLogP4.76
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-Methoxy-6,10,20-triazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2,4,6,9,11,13(21),14,16,18-decaen-8-one
CID 9904894
Methyl 3-isoquinolinecarboxylate
CID 725374
11-Methoxysampangine
CID 53262837
3-Methoxysampangine
CID 122683
Benzoic acid 4-isoquinolin-1-yl-1-phenethyl-piperidin-4-yl ester
CID 319767
3,12-Dimethoxy-6,10,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one
CID 9817547
3-Methoxy-6,10,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one
CID 9860044
7H-Pyrido(4,3,2-de)(1,7)phenanthrolin-7-one, 4-methoxy-
CID 9860045
5,12-Dimethoxy-6,10,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-8-one
CID 9904160
5,5-dimethyl-4-(pyridin-4-yl)-3-(4-(quinolin-2-ylmethoxy)phenyl)furan-2(5H)-one
CID 44539913
6H-Pyrido[2,3,4-kl]acridin-6-one, 4-methoxy-
CID 391209
12-Methoxy-10,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one
CID 10825350

Frequently Asked Questions

What is the IUPAC name of methyl 1-(6-methoxy-3-pyridinyl)-4-phenylisoquinoline-3-carboxylate?
The IUPAC name of methyl 1-(6-methoxy-3-pyridinyl)-4-phenylisoquinoline-3-carboxylate (CID 138975152) is methyl 1-(6-methoxy-3-pyridinyl)-4-phenylisoquinoline-3-carboxylate.
What is the SMILES notation for methyl 1-(6-methoxy-3-pyridinyl)-4-phenylisoquinoline-3-carboxylate?
The canonical SMILES for methyl 1-(6-methoxy-3-pyridinyl)-4-phenylisoquinoline-3-carboxylate is COC(=O)c1nc(-c2ccc(OC)nc2)c2ccccc2c1-c1ccccc1.
What is the InChIKey of methyl 1-(6-methoxy-3-pyridinyl)-4-phenylisoquinoline-3-carboxylate?
The InChIKey is ILZRLLBDFGJALF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O3/c1-27-19-13-12-16(14-24-19)21-18-11-7-6-10-17(18)20(15-8-4-3-5-9-15)22(25-21)23(26)28-2/h3-14H,1-2H3.
What are the key properties of methyl 1-(6-methoxy-3-pyridinyl)-4-phenylisoquinoline-3-carboxylate?
methyl 1-(6-methoxy-3-pyridinyl)-4-phenylisoquinoline-3-carboxylate has a molecular weight of 370.41 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(6-methoxy-3-pyridinyl)-4-phenylisoquinoline-3-carboxylate is sourced from PubChem (CID 138975152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).