3-[(1S)-1-aminoethyl]-8-chloro-2-propan-2-ylisoquinolin-1-one;3-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-chloro-2-propan-2-ylisoquinolin-1-one

C33H36Cl2N8O2 — CID 161075062

IUPAC3-[(1S)-1-aminoethyl]-8-chloro-2-propan-2-ylisoquinolin-1-one;3-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-chloro-2-propan-2-ylisoquinolin-1-one
SMILESCC(C)n1c([C@H](C)N)cc2cccc(Cl)c2c1=O.[C-]#[N+]c1c(N)ncnc1N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1C(C)C
InChIInChI=1S/C19H19ClN6O.C14H17ClN2O/c1-10(2)26-14(8-12-6-5-7-13(20)15(12)19(26)27)11(3)25-18-16(22-4)17(21)23-9-24-18;1-8(2)17-12(9(3)16)7-10-5-4-6-11(15)13(10)14(17)18/h5-11H,1-3H3,(H3,21,23,24,25);4-9H,16H2,1-3H3/t11-;9-/m00/s1
InChIKeyUFDVFHXCOXYURG-UIAFZIJMSA-N
MW647.61 g/mol
LogP7.59
Rot. Bonds6

About 3-[(1S)-1-aminoethyl]-8-chloro-2-propan-2-ylisoquinolin-1-one;3-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-chloro-2-propan-2-ylisoquinolin-1-one

3-[(1S)-1-aminoethyl]-8-chloro-2-propan-2-ylisoquinolin-1-one;3-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-chloro-2-propan-2-ylisoquinolin-1-one (PubChem CID 161075062) has the molecular formula C33H36Cl2N8O2 and a molecular weight of 647.61 g/mol. Its IUPAC name is 3-[(1S)-1-aminoethyl]-8-chloro-2-propan-2-ylisoquinolin-1-one;3-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-chloro-2-propan-2-ylisoquinolin-1-one.

Molecular Properties

Compound Name3-[(1S)-1-aminoethyl]-8-chloro-2-propan-2-ylisoquinolin-1-one;3-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-chloro-2-propan-2-ylisoquinolin-1-one
PubChem CID161075062
Molecular FormulaC33H36Cl2N8O2
Molecular Weight647.61 g/mol
Exact Mass646.23
IUPAC Name3-[(1S)-1-aminoethyl]-8-chloro-2-propan-2-ylisoquinolin-1-one;3-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-chloro-2-propan-2-ylisoquinolin-1-one
SMILESCC(C)n1c([C@H](C)N)cc2cccc(Cl)c2c1=O.[C-]#[N+]c1c(N)ncnc1N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1C(C)C
InChIInChI=1S/C19H19ClN6O.C14H17ClN2O/c1-10(2)26-14(8-12-6-5-7-13(20)15(12)19(26)27)11(3)25-18-16(22-4)17(21)23-9-24-18;1-8(2)17-12(9(3)16)7-10-5-4-6-11(15)13(10)14(17)18/h5-11H,1-3H3,(H3,21,23,24,25);4-9H,16H2,1-3H3/t11-;9-/m00/s1
InChIKeyUFDVFHXCOXYURG-UIAFZIJMSA-N
XLogP7.59
TPSA138.21 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.61
LogP ≤ 57.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[(1S)-1-aminoethyl]-8-chloro-2-propan-2-ylisoquinolin-1-one;3-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-chloro-2-propan-2-ylisoquinolin-1-one with MolForge

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Launch Full Analysis

Related Compounds

4-amino-6-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 71274081
3-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one
CID 123260550
8-chloro-2-phenyl-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one
CID 123264128
3-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-(1,2-oxazol-3-yl)isoquinolin-1-one
CID 123905215
3-[(1S)-1-[[6-amino-5-(1-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-(1H-pyrazol-5-yl)isoquinolin-1-one
CID 175527665
3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-chloro-2-(1,3-thiazol-4-yl)isoquinolin-1-one
CID 123287350
3-[1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenyl-1H-quinolin-4-one
CID 140909765
2,4-diamino-6-[1-[8-chloro-2-(3,5-difluorophenyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
CID 137463969
8-methyl-2-propan-2-yl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 58008703
8-chloro-3-[(1S)-1-[(9-methylpurin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one
CID 70351065
3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-chloro-2-(4-fluoro-3-methoxyphenyl)isoquinolin-1-one
CID 123180771
4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]-5-oxo-8H-pyrido[2,3-d]pyrimidine-6-carbonitrile
CID 134427680

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-aminoethyl]-8-chloro-2-propan-2-ylisoquinolin-1-one;3-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-chloro-2-propan-2-ylisoquinolin-1-one?
The IUPAC name of 3-[(1S)-1-aminoethyl]-8-chloro-2-propan-2-ylisoquinolin-1-one;3-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-chloro-2-propan-2-ylisoquinolin-1-one (CID 161075062) is 3-[(1S)-1-aminoethyl]-8-chloro-2-propan-2-ylisoquinolin-1-one;3-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-chloro-2-propan-2-ylisoquinolin-1-one.
What is the SMILES notation for 3-[(1S)-1-aminoethyl]-8-chloro-2-propan-2-ylisoquinolin-1-one;3-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-chloro-2-propan-2-ylisoquinolin-1-one?
The canonical SMILES for 3-[(1S)-1-aminoethyl]-8-chloro-2-propan-2-ylisoquinolin-1-one;3-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-chloro-2-propan-2-ylisoquinolin-1-one is CC(C)n1c([C@H](C)N)cc2cccc(Cl)c2c1=O.[C-]#[N+]c1c(N)ncnc1N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1C(C)C.
What is the InChIKey of 3-[(1S)-1-aminoethyl]-8-chloro-2-propan-2-ylisoquinolin-1-one;3-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-chloro-2-propan-2-ylisoquinolin-1-one?
The InChIKey is UFDVFHXCOXYURG-UIAFZIJMSA-N. The full InChI is InChI=1S/C19H19ClN6O.C14H17ClN2O/c1-10(2)26-14(8-12-6-5-7-13(20)15(12)19(26)27)11(3)25-18-16(22-4)17(21)23-9-24-18;1-8(2)17-12(9(3)16)7-10-5-4-6-11(15)13(10)14(17)18/h5-11H,1-3H3,(H3,21,23,24,25);4-9H,16H2,1-3H3/t11-;9-/m00/s1.
What are the key properties of 3-[(1S)-1-aminoethyl]-8-chloro-2-propan-2-ylisoquinolin-1-one;3-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-chloro-2-propan-2-ylisoquinolin-1-one?
3-[(1S)-1-aminoethyl]-8-chloro-2-propan-2-ylisoquinolin-1-one;3-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-chloro-2-propan-2-ylisoquinolin-1-one has a molecular weight of 647.61 g/mol, XLogP of 7.59, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-aminoethyl]-8-chloro-2-propan-2-ylisoquinolin-1-one;3-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-chloro-2-propan-2-ylisoquinolin-1-one is sourced from PubChem (CID 161075062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).