methyl 1-morpholin-4-yl-4-phenylisoquinoline-3-carboxylate

C21H20N2O3 — CID 3061270

IUPACmethyl 1-morpholin-4-yl-4-phenylisoquinoline-3-carboxylate
SMILESCOC(=O)c1nc(N2CCOCC2)c2ccccc2c1-c1ccccc1
InChIInChI=1S/C21H20N2O3/c1-25-21(24)19-18(15-7-3-2-4-8-15)16-9-5-6-10-17(16)20(22-19)23-11-13-26-14-12-23/h2-10H,11-14H2,1H3
InChIKeyAUPAJEQQADBCOY-UHFFFAOYSA-N
MW348.40 g/mol
LogP3.53
Rot. Bonds3

About methyl 1-morpholin-4-yl-4-phenylisoquinoline-3-carboxylate

methyl 1-morpholin-4-yl-4-phenylisoquinoline-3-carboxylate (PubChem CID 3061270) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is methyl 1-morpholin-4-yl-4-phenylisoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-morpholin-4-yl-4-phenylisoquinoline-3-carboxylate
PubChem CID3061270
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Namemethyl 1-morpholin-4-yl-4-phenylisoquinoline-3-carboxylate
SMILESCOC(=O)c1nc(N2CCOCC2)c2ccccc2c1-c1ccccc1
InChIInChI=1S/C21H20N2O3/c1-25-21(24)19-18(15-7-3-2-4-8-15)16-9-5-6-10-17(16)20(22-19)23-11-13-26-14-12-23/h2-10H,11-14H2,1H3
InChIKeyAUPAJEQQADBCOY-UHFFFAOYSA-N
XLogP3.53
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-morpholin-4-yl-4-phenylisoquinoline-3-carboxylate?
The IUPAC name of methyl 1-morpholin-4-yl-4-phenylisoquinoline-3-carboxylate (CID 3061270) is methyl 1-morpholin-4-yl-4-phenylisoquinoline-3-carboxylate.
What is the SMILES notation for methyl 1-morpholin-4-yl-4-phenylisoquinoline-3-carboxylate?
The canonical SMILES for methyl 1-morpholin-4-yl-4-phenylisoquinoline-3-carboxylate is COC(=O)c1nc(N2CCOCC2)c2ccccc2c1-c1ccccc1.
What is the InChIKey of methyl 1-morpholin-4-yl-4-phenylisoquinoline-3-carboxylate?
The InChIKey is AUPAJEQQADBCOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-25-21(24)19-18(15-7-3-2-4-8-15)16-9-5-6-10-17(16)20(22-19)23-11-13-26-14-12-23/h2-10H,11-14H2,1H3.
What are the key properties of methyl 1-morpholin-4-yl-4-phenylisoquinoline-3-carboxylate?
methyl 1-morpholin-4-yl-4-phenylisoquinoline-3-carboxylate has a molecular weight of 348.40 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-morpholin-4-yl-4-phenylisoquinoline-3-carboxylate is sourced from PubChem (CID 3061270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).