ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 8-bromo-7-morpholin-4-ylisoquinoline-3-carboxylate;ethyl 8-cyclopropyl-7-morpholin-4-ylisoquinoline-3-carboxylate;ethyl 7-morpholin-4-ylisoquinoline-3-carboxylate

C63H67Br2N7O11 — CID 161272971

IUPACethyl 7-bromoisoquinoline-3-carboxylate;ethyl 8-bromo-7-morpholin-4-ylisoquinoline-3-carboxylate;ethyl 8-cyclopropyl-7-morpholin-4-ylisoquinoline-3-carboxylate;ethyl 7-morpholin-4-ylisoquinoline-3-carboxylate
SMILESCCOC(=O)c1cc2ccc(Br)cc2cn1.CCOC(=O)c1cc2ccc(N3CCOCC3)c(Br)c2cn1.CCOC(=O)c1cc2ccc(N3CCOCC3)c(C3CC3)c2cn1.CCOC(=O)c1cc2ccc(N3CCOCC3)cc2cn1
InChIInChI=1S/C19H22N2O3.C16H17BrN2O3.C16H18N2O3.C12H10BrNO2/c1-2-24-19(22)16-11-14-5-6-17(21-7-9-23-10-8-21)18(13-3-4-13)15(14)12-20-16;1-2-22-16(20)13-9-11-3-4-14(15(17)12(11)10-18-13)19-5-7-21-8-6-19;1-2-21-16(19)15-10-12-3-4-14(9-13(12)11-17-15)18-5-7-20-8-6-18;1-2-16-12(15)11-6-8-3-4-10(13)5-9(8)7-14-11/h5-6,11-13H,2-4,7-10H2,1H3;3-4,9-10H,2,5-8H2,1H3;3-4,9-11H,2,5-8H2,1H3;3-7H,2H2,1H3
InChIKeyVEBLLIBAWXJBET-UHFFFAOYSA-N
MW1258.07 g/mol
LogP11.56
Rot. Bonds12

About ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 8-bromo-7-morpholin-4-ylisoquinoline-3-carboxylate;ethyl 8-cyclopropyl-7-morpholin-4-ylisoquinoline-3-carboxylate;ethyl 7-morpholin-4-ylisoquinoline-3-carboxylate

ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 8-bromo-7-morpholin-4-ylisoquinoline-3-carboxylate;ethyl 8-cyclopropyl-7-morpholin-4-ylisoquinoline-3-carboxylate;ethyl 7-morpholin-4-ylisoquinoline-3-carboxylate (PubChem CID 161272971) has the molecular formula C63H67Br2N7O11 and a molecular weight of 1258.07 g/mol. Its IUPAC name is ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 8-bromo-7-morpholin-4-ylisoquinoline-3-carboxylate;ethyl 8-cyclopropyl-7-morpholin-4-ylisoquinoline-3-carboxylate;ethyl 7-morpholin-4-ylisoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-bromoisoquinoline-3-carboxylate;ethyl 8-bromo-7-morpholin-4-ylisoquinoline-3-carboxylate;ethyl 8-cyclopropyl-7-morpholin-4-ylisoquinoline-3-carboxylate;ethyl 7-morpholin-4-ylisoquinoline-3-carboxylate
PubChem CID161272971
Molecular FormulaC63H67Br2N7O11
Molecular Weight1258.07 g/mol
Exact Mass1255.33
IUPAC Nameethyl 7-bromoisoquinoline-3-carboxylate;ethyl 8-bromo-7-morpholin-4-ylisoquinoline-3-carboxylate;ethyl 8-cyclopropyl-7-morpholin-4-ylisoquinoline-3-carboxylate;ethyl 7-morpholin-4-ylisoquinoline-3-carboxylate
SMILESCCOC(=O)c1cc2ccc(Br)cc2cn1.CCOC(=O)c1cc2ccc(N3CCOCC3)c(Br)c2cn1.CCOC(=O)c1cc2ccc(N3CCOCC3)c(C3CC3)c2cn1.CCOC(=O)c1cc2ccc(N3CCOCC3)cc2cn1
InChIInChI=1S/C19H22N2O3.C16H17BrN2O3.C16H18N2O3.C12H10BrNO2/c1-2-24-19(22)16-11-14-5-6-17(21-7-9-23-10-8-21)18(13-3-4-13)15(14)12-20-16;1-2-22-16(20)13-9-11-3-4-14(15(17)12(11)10-18-13)19-5-7-21-8-6-19;1-2-21-16(19)15-10-12-3-4-14(9-13(12)11-17-15)18-5-7-20-8-6-18;1-2-16-12(15)11-6-8-3-4-10(13)5-9(8)7-14-11/h5-6,11-13H,2-4,7-10H2,1H3;3-4,9-10H,2,5-8H2,1H3;3-4,9-11H,2,5-8H2,1H3;3-7H,2H2,1H3
InChIKeyVEBLLIBAWXJBET-UHFFFAOYSA-N
XLogP11.56
TPSA194.17 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001258.07
LogP ≤ 511.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 8-bromo-7-morpholin-4-ylisoquinoline-3-carboxylate;ethyl 8-cyclopropyl-7-morpholin-4-ylisoquinoline-3-carboxylate;ethyl 7-morpholin-4-ylisoquinoline-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 8-bromo-7-morpholin-4-ylisoquinoline-3-carboxylate;ethyl 8-cyclopropyl-7-morpholin-4-ylisoquinoline-3-carboxylate;ethyl 7-morpholin-4-ylisoquinoline-3-carboxylate?
The IUPAC name of ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 8-bromo-7-morpholin-4-ylisoquinoline-3-carboxylate;ethyl 8-cyclopropyl-7-morpholin-4-ylisoquinoline-3-carboxylate;ethyl 7-morpholin-4-ylisoquinoline-3-carboxylate (CID 161272971) is ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 8-bromo-7-morpholin-4-ylisoquinoline-3-carboxylate;ethyl 8-cyclopropyl-7-morpholin-4-ylisoquinoline-3-carboxylate;ethyl 7-morpholin-4-ylisoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 8-bromo-7-morpholin-4-ylisoquinoline-3-carboxylate;ethyl 8-cyclopropyl-7-morpholin-4-ylisoquinoline-3-carboxylate;ethyl 7-morpholin-4-ylisoquinoline-3-carboxylate?
The canonical SMILES for ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 8-bromo-7-morpholin-4-ylisoquinoline-3-carboxylate;ethyl 8-cyclopropyl-7-morpholin-4-ylisoquinoline-3-carboxylate;ethyl 7-morpholin-4-ylisoquinoline-3-carboxylate is CCOC(=O)c1cc2ccc(Br)cc2cn1.CCOC(=O)c1cc2ccc(N3CCOCC3)c(Br)c2cn1.CCOC(=O)c1cc2ccc(N3CCOCC3)c(C3CC3)c2cn1.CCOC(=O)c1cc2ccc(N3CCOCC3)cc2cn1.
What is the InChIKey of ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 8-bromo-7-morpholin-4-ylisoquinoline-3-carboxylate;ethyl 8-cyclopropyl-7-morpholin-4-ylisoquinoline-3-carboxylate;ethyl 7-morpholin-4-ylisoquinoline-3-carboxylate?
The InChIKey is VEBLLIBAWXJBET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3.C16H17BrN2O3.C16H18N2O3.C12H10BrNO2/c1-2-24-19(22)16-11-14-5-6-17(21-7-9-23-10-8-21)18(13-3-4-13)15(14)12-20-16;1-2-22-16(20)13-9-11-3-4-14(15(17)12(11)10-18-13)19-5-7-21-8-6-19;1-2-21-16(19)15-10-12-3-4-14(9-13(12)11-17-15)18-5-7-20-8-6-18;1-2-16-12(15)11-6-8-3-4-10(13)5-9(8)7-14-11/h5-6,11-13H,2-4,7-10H2,1H3;3-4,9-10H,2,5-8H2,1H3;3-4,9-11H,2,5-8H2,1H3;3-7H,2H2,1H3.
What are the key properties of ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 8-bromo-7-morpholin-4-ylisoquinoline-3-carboxylate;ethyl 8-cyclopropyl-7-morpholin-4-ylisoquinoline-3-carboxylate;ethyl 7-morpholin-4-ylisoquinoline-3-carboxylate?
ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 8-bromo-7-morpholin-4-ylisoquinoline-3-carboxylate;ethyl 8-cyclopropyl-7-morpholin-4-ylisoquinoline-3-carboxylate;ethyl 7-morpholin-4-ylisoquinoline-3-carboxylate has a molecular weight of 1258.07 g/mol, XLogP of 11.56, 12 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 8-bromo-7-morpholin-4-ylisoquinoline-3-carboxylate;ethyl 8-cyclopropyl-7-morpholin-4-ylisoquinoline-3-carboxylate;ethyl 7-morpholin-4-ylisoquinoline-3-carboxylate is sourced from PubChem (CID 161272971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).