2-amino-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;3-[(1S)-1-aminoethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-aminoethyl]-2,8-diphenylisoquinolin-1-one

C64H54Cl2N10O4 — CID 157168578

IUPAC2-amino-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;3-[(1S)-1-aminoethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-aminoethyl]-2,8-diphenylisoquinolin-1-one
SMILESC[C@H](N)c1cc2cccc(-c3ccccc3)c2c(=O)n1-c1ccccc1.C[C@H](N)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.C[C@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C24H19ClN6O2.C23H20N2O.C17H15ClN2O/c1-14(28-23(32)20-21(26)29-30-12-6-11-27-22(20)30)18-13-15-7-5-10-17(25)19(15)24(33)31(18)16-8-3-2-4-9-16;1-16(24)21-15-18-11-8-14-20(17-9-4-2-5-10-17)22(18)23(26)25(21)19-12-6-3-7-13-19;1-11(19)15-10-12-6-5-9-14(18)16(12)17(21)20(15)13-7-3-2-4-8-13/h2-14H,1H3,(H2,26,29)(H,28,32);2-16H,24H2,1H3;2-11H,19H2,1H3/t14-;16-;11-/m000/s1
InChIKeyANEUFVOOCWFZIK-FODGTMRISA-N
MW1098.11 g/mol
LogP12.10
Rot. Bonds9

About 2-amino-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;3-[(1S)-1-aminoethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-aminoethyl]-2,8-diphenylisoquinolin-1-one

2-amino-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;3-[(1S)-1-aminoethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-aminoethyl]-2,8-diphenylisoquinolin-1-one (PubChem CID 157168578) has the molecular formula C64H54Cl2N10O4 and a molecular weight of 1098.11 g/mol. Its IUPAC name is 2-amino-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;3-[(1S)-1-aminoethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-aminoethyl]-2,8-diphenylisoquinolin-1-one.

Molecular Properties

Compound Name2-amino-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;3-[(1S)-1-aminoethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-aminoethyl]-2,8-diphenylisoquinolin-1-one
PubChem CID157168578
Molecular FormulaC64H54Cl2N10O4
Molecular Weight1098.11 g/mol
Exact Mass1096.37
IUPAC Name2-amino-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;3-[(1S)-1-aminoethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-aminoethyl]-2,8-diphenylisoquinolin-1-one
SMILESC[C@H](N)c1cc2cccc(-c3ccccc3)c2c(=O)n1-c1ccccc1.C[C@H](N)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.C[C@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C24H19ClN6O2.C23H20N2O.C17H15ClN2O/c1-14(28-23(32)20-21(26)29-30-12-6-11-27-22(20)30)18-13-15-7-5-10-17(25)19(15)24(33)31(18)16-8-3-2-4-9-16;1-16(24)21-15-18-11-8-14-20(17-9-4-2-5-10-17)22(18)23(26)25(21)19-12-6-3-7-13-19;1-11(19)15-10-12-6-5-9-14(18)16(12)17(21)20(15)13-7-3-2-4-8-13/h2-14H,1H3,(H2,26,29)(H,28,32);2-16H,24H2,1H3;2-11H,19H2,1H3/t14-;16-;11-/m000/s1
InChIKeyANEUFVOOCWFZIK-FODGTMRISA-N
XLogP12.10
TPSA203.35 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001098.11
LogP ≤ 512.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 2-amino-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;3-[(1S)-1-aminoethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-aminoethyl]-2,8-diphenylisoquinolin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;3-[(1S)-1-aminoethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-aminoethyl]-2,8-diphenylisoquinolin-1-one?
The IUPAC name of 2-amino-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;3-[(1S)-1-aminoethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-aminoethyl]-2,8-diphenylisoquinolin-1-one (CID 157168578) is 2-amino-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;3-[(1S)-1-aminoethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-aminoethyl]-2,8-diphenylisoquinolin-1-one.
What is the SMILES notation for 2-amino-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;3-[(1S)-1-aminoethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-aminoethyl]-2,8-diphenylisoquinolin-1-one?
The canonical SMILES for 2-amino-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;3-[(1S)-1-aminoethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-aminoethyl]-2,8-diphenylisoquinolin-1-one is C[C@H](N)c1cc2cccc(-c3ccccc3)c2c(=O)n1-c1ccccc1.C[C@H](N)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.C[C@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 2-amino-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;3-[(1S)-1-aminoethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-aminoethyl]-2,8-diphenylisoquinolin-1-one?
The InChIKey is ANEUFVOOCWFZIK-FODGTMRISA-N. The full InChI is InChI=1S/C24H19ClN6O2.C23H20N2O.C17H15ClN2O/c1-14(28-23(32)20-21(26)29-30-12-6-11-27-22(20)30)18-13-15-7-5-10-17(25)19(15)24(33)31(18)16-8-3-2-4-9-16;1-16(24)21-15-18-11-8-14-20(17-9-4-2-5-10-17)22(18)23(26)25(21)19-12-6-3-7-13-19;1-11(19)15-10-12-6-5-9-14(18)16(12)17(21)20(15)13-7-3-2-4-8-13/h2-14H,1H3,(H2,26,29)(H,28,32);2-16H,24H2,1H3;2-11H,19H2,1H3/t14-;16-;11-/m000/s1.
What are the key properties of 2-amino-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;3-[(1S)-1-aminoethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-aminoethyl]-2,8-diphenylisoquinolin-1-one?
2-amino-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;3-[(1S)-1-aminoethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-aminoethyl]-2,8-diphenylisoquinolin-1-one has a molecular weight of 1098.11 g/mol, XLogP of 12.10, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;3-[(1S)-1-aminoethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-aminoethyl]-2,8-diphenylisoquinolin-1-one is sourced from PubChem (CID 157168578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).