methyl 7-(dimethylamino)-6-[4-(2-pyridin-3-ylethynyl)phenyl]isoquinoline-8-carboxylate

C26H21N3O2 — CID 68756404

IUPACmethyl 7-(dimethylamino)-6-[4-(2-pyridin-3-ylethynyl)phenyl]isoquinoline-8-carboxylate
SMILESCOC(=O)c1c(N(C)C)c(-c2ccc(C#Cc3cccnc3)cc2)cc2ccncc12
InChIInChI=1S/C26H21N3O2/c1-29(2)25-22(15-21-12-14-28-17-23(21)24(25)26(30)31-3)20-10-8-18(9-11-20)6-7-19-5-4-13-27-16-19/h4-5,8-17H,1-3H3
InChIKeyMELLIJNZTOBGCH-UHFFFAOYSA-N
MW407.47 g/mol
LogP4.55
Rot. Bonds3

About methyl 7-(dimethylamino)-6-[4-(2-pyridin-3-ylethynyl)phenyl]isoquinoline-8-carboxylate

methyl 7-(dimethylamino)-6-[4-(2-pyridin-3-ylethynyl)phenyl]isoquinoline-8-carboxylate (PubChem CID 68756404) has the molecular formula C26H21N3O2 and a molecular weight of 407.47 g/mol. Its IUPAC name is methyl 7-(dimethylamino)-6-[4-(2-pyridin-3-ylethynyl)phenyl]isoquinoline-8-carboxylate.

Molecular Properties

Compound Namemethyl 7-(dimethylamino)-6-[4-(2-pyridin-3-ylethynyl)phenyl]isoquinoline-8-carboxylate
PubChem CID68756404
Molecular FormulaC26H21N3O2
Molecular Weight407.47 g/mol
Exact Mass407.16
IUPAC Namemethyl 7-(dimethylamino)-6-[4-(2-pyridin-3-ylethynyl)phenyl]isoquinoline-8-carboxylate
SMILESCOC(=O)c1c(N(C)C)c(-c2ccc(C#Cc3cccnc3)cc2)cc2ccncc12
InChIInChI=1S/C26H21N3O2/c1-29(2)25-22(15-21-12-14-28-17-23(21)24(25)26(30)31-3)20-10-8-18(9-11-20)6-7-19-5-4-13-27-16-19/h4-5,8-17H,1-3H3
InChIKeyMELLIJNZTOBGCH-UHFFFAOYSA-N
XLogP4.55
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 7-(dimethylamino)-6-[4-(2-pyridin-3-ylethynyl)phenyl]isoquinoline-8-carboxylate?
The IUPAC name of methyl 7-(dimethylamino)-6-[4-(2-pyridin-3-ylethynyl)phenyl]isoquinoline-8-carboxylate (CID 68756404) is methyl 7-(dimethylamino)-6-[4-(2-pyridin-3-ylethynyl)phenyl]isoquinoline-8-carboxylate.
What is the SMILES notation for methyl 7-(dimethylamino)-6-[4-(2-pyridin-3-ylethynyl)phenyl]isoquinoline-8-carboxylate?
The canonical SMILES for methyl 7-(dimethylamino)-6-[4-(2-pyridin-3-ylethynyl)phenyl]isoquinoline-8-carboxylate is COC(=O)c1c(N(C)C)c(-c2ccc(C#Cc3cccnc3)cc2)cc2ccncc12.
What is the InChIKey of methyl 7-(dimethylamino)-6-[4-(2-pyridin-3-ylethynyl)phenyl]isoquinoline-8-carboxylate?
The InChIKey is MELLIJNZTOBGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O2/c1-29(2)25-22(15-21-12-14-28-17-23(21)24(25)26(30)31-3)20-10-8-18(9-11-20)6-7-19-5-4-13-27-16-19/h4-5,8-17H,1-3H3.
What are the key properties of methyl 7-(dimethylamino)-6-[4-(2-pyridin-3-ylethynyl)phenyl]isoquinoline-8-carboxylate?
methyl 7-(dimethylamino)-6-[4-(2-pyridin-3-ylethynyl)phenyl]isoquinoline-8-carboxylate has a molecular weight of 407.47 g/mol, XLogP of 4.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(dimethylamino)-6-[4-(2-pyridin-3-ylethynyl)phenyl]isoquinoline-8-carboxylate is sourced from PubChem (CID 68756404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).