3-[(1S)-1-aminoethyl]-8-chloro-2-phenylisoquinolin-1-one;2-bromo-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyridine-3-carboxamide;2-bromopyridine-3-carboxylic acid;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-morpholin-4-ylpyridine-3-carboxamide;oxane

C78H71Br2Cl3N10O9 — CID 158944465

IUPAC3-[(1S)-1-aminoethyl]-8-chloro-2-phenylisoquinolin-1-one;2-bromo-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyridine-3-carboxamide;2-bromopyridine-3-carboxylic acid;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-morpholin-4-ylpyridine-3-carboxamide;oxane
SMILESC1CCOCC1.C[C@H](N)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.C[C@H](NC(=O)c1cccnc1Br)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.C[C@H](NC(=O)c1cccnc1N1CCOCC1)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.O=C(O)c1cccnc1Br
InChIInChI=1S/C27H25ClN4O3.C23H17BrClN3O2.C17H15ClN2O.C6H4BrNO2.C5H10O/c1-18(30-26(33)21-10-6-12-29-25(21)31-13-15-35-16-14-31)23-17-19-7-5-11-22(28)24(19)27(34)32(23)20-8-3-2-4-9-20;1-14(27-22(29)17-10-6-12-26-21(17)24)19-13-15-7-5-11-18(25)20(15)23(30)28(19)16-8-3-2-4-9-16;1-11(19)15-10-12-6-5-9-14(18)16(12)17(21)20(15)13-7-3-2-4-8-13;7-5-4(6(9)10)2-1-3-8-5;1-2-4-6-5-3-1/h2-12,17-18H,13-16H2,1H3,(H,30,33);2-14H,1H3,(H,27,29);2-11H,19H2,1H3;1-3H,(H,9,10);1-5H2/t18-;14-;11-;;/m000../s1
InChIKeyJKQNILSLFKRHRM-BQBZABFTSA-N
MW1558.65 g/mol
LogP16.05
Rot. Bonds12

About 3-[(1S)-1-aminoethyl]-8-chloro-2-phenylisoquinolin-1-one;2-bromo-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyridine-3-carboxamide;2-bromopyridine-3-carboxylic acid;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-morpholin-4-ylpyridine-3-carboxamide;oxane

3-[(1S)-1-aminoethyl]-8-chloro-2-phenylisoquinolin-1-one;2-bromo-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyridine-3-carboxamide;2-bromopyridine-3-carboxylic acid;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-morpholin-4-ylpyridine-3-carboxamide;oxane (PubChem CID 158944465) has the molecular formula C78H71Br2Cl3N10O9 and a molecular weight of 1558.65 g/mol. Its IUPAC name is 3-[(1S)-1-aminoethyl]-8-chloro-2-phenylisoquinolin-1-one;2-bromo-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyridine-3-carboxamide;2-bromopyridine-3-carboxylic acid;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-morpholin-4-ylpyridine-3-carboxamide;oxane.

Molecular Properties

Compound Name3-[(1S)-1-aminoethyl]-8-chloro-2-phenylisoquinolin-1-one;2-bromo-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyridine-3-carboxamide;2-bromopyridine-3-carboxylic acid;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-morpholin-4-ylpyridine-3-carboxamide;oxane
PubChem CID158944465
Molecular FormulaC78H71Br2Cl3N10O9
Molecular Weight1558.65 g/mol
Exact Mass1554.28
IUPAC Name3-[(1S)-1-aminoethyl]-8-chloro-2-phenylisoquinolin-1-one;2-bromo-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyridine-3-carboxamide;2-bromopyridine-3-carboxylic acid;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-morpholin-4-ylpyridine-3-carboxamide;oxane
SMILESC1CCOCC1.C[C@H](N)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.C[C@H](NC(=O)c1cccnc1Br)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.C[C@H](NC(=O)c1cccnc1N1CCOCC1)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.O=C(O)c1cccnc1Br
InChIInChI=1S/C27H25ClN4O3.C23H17BrClN3O2.C17H15ClN2O.C6H4BrNO2.C5H10O/c1-18(30-26(33)21-10-6-12-29-25(21)31-13-15-35-16-14-31)23-17-19-7-5-11-22(28)24(19)27(34)32(23)20-8-3-2-4-9-20;1-14(27-22(29)17-10-6-12-26-21(17)24)19-13-15-7-5-11-18(25)20(15)23(30)28(19)16-8-3-2-4-9-16;1-11(19)15-10-12-6-5-9-14(18)16(12)17(21)20(15)13-7-3-2-4-8-13;7-5-4(6(9)10)2-1-3-8-5;1-2-4-6-5-3-1/h2-12,17-18H,13-16H2,1H3,(H,30,33);2-14H,1H3,(H,27,29);2-11H,19H2,1H3;1-3H,(H,9,10);1-5H2/t18-;14-;11-;;/m000../s1
InChIKeyJKQNILSLFKRHRM-BQBZABFTSA-N
XLogP16.05
TPSA247.89 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001558.65
LogP ≤ 516.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 3-[(1S)-1-aminoethyl]-8-chloro-2-phenylisoquinolin-1-one;2-bromo-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyridine-3-carboxamide;2-bromopyridine-3-carboxylic acid;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-morpholin-4-ylpyridine-3-carboxamide;oxane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-aminoethyl]-8-chloro-2-phenylisoquinolin-1-one;2-bromo-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyridine-3-carboxamide;2-bromopyridine-3-carboxylic acid;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-morpholin-4-ylpyridine-3-carboxamide;oxane?
The IUPAC name of 3-[(1S)-1-aminoethyl]-8-chloro-2-phenylisoquinolin-1-one;2-bromo-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyridine-3-carboxamide;2-bromopyridine-3-carboxylic acid;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-morpholin-4-ylpyridine-3-carboxamide;oxane (CID 158944465) is 3-[(1S)-1-aminoethyl]-8-chloro-2-phenylisoquinolin-1-one;2-bromo-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyridine-3-carboxamide;2-bromopyridine-3-carboxylic acid;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-morpholin-4-ylpyridine-3-carboxamide;oxane.
What is the SMILES notation for 3-[(1S)-1-aminoethyl]-8-chloro-2-phenylisoquinolin-1-one;2-bromo-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyridine-3-carboxamide;2-bromopyridine-3-carboxylic acid;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-morpholin-4-ylpyridine-3-carboxamide;oxane?
The canonical SMILES for 3-[(1S)-1-aminoethyl]-8-chloro-2-phenylisoquinolin-1-one;2-bromo-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyridine-3-carboxamide;2-bromopyridine-3-carboxylic acid;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-morpholin-4-ylpyridine-3-carboxamide;oxane is C1CCOCC1.C[C@H](N)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.C[C@H](NC(=O)c1cccnc1Br)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.C[C@H](NC(=O)c1cccnc1N1CCOCC1)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.O=C(O)c1cccnc1Br.
What is the InChIKey of 3-[(1S)-1-aminoethyl]-8-chloro-2-phenylisoquinolin-1-one;2-bromo-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyridine-3-carboxamide;2-bromopyridine-3-carboxylic acid;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-morpholin-4-ylpyridine-3-carboxamide;oxane?
The InChIKey is JKQNILSLFKRHRM-BQBZABFTSA-N. The full InChI is InChI=1S/C27H25ClN4O3.C23H17BrClN3O2.C17H15ClN2O.C6H4BrNO2.C5H10O/c1-18(30-26(33)21-10-6-12-29-25(21)31-13-15-35-16-14-31)23-17-19-7-5-11-22(28)24(19)27(34)32(23)20-8-3-2-4-9-20;1-14(27-22(29)17-10-6-12-26-21(17)24)19-13-15-7-5-11-18(25)20(15)23(30)28(19)16-8-3-2-4-9-16;1-11(19)15-10-12-6-5-9-14(18)16(12)17(21)20(15)13-7-3-2-4-8-13;7-5-4(6(9)10)2-1-3-8-5;1-2-4-6-5-3-1/h2-12,17-18H,13-16H2,1H3,(H,30,33);2-14H,1H3,(H,27,29);2-11H,19H2,1H3;1-3H,(H,9,10);1-5H2/t18-;14-;11-;;/m000../s1.
What are the key properties of 3-[(1S)-1-aminoethyl]-8-chloro-2-phenylisoquinolin-1-one;2-bromo-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyridine-3-carboxamide;2-bromopyridine-3-carboxylic acid;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-morpholin-4-ylpyridine-3-carboxamide;oxane?
3-[(1S)-1-aminoethyl]-8-chloro-2-phenylisoquinolin-1-one;2-bromo-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyridine-3-carboxamide;2-bromopyridine-3-carboxylic acid;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-morpholin-4-ylpyridine-3-carboxamide;oxane has a molecular weight of 1558.65 g/mol, XLogP of 16.05, 12 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-aminoethyl]-8-chloro-2-phenylisoquinolin-1-one;2-bromo-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyridine-3-carboxamide;2-bromopyridine-3-carboxylic acid;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-morpholin-4-ylpyridine-3-carboxamide;oxane is sourced from PubChem (CID 158944465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).