[(1S)-1-[8-(1-methylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl] carbamate

C22H20N4O3 — CID 158658271

IUPAC[(1S)-1-[8-(1-methylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl] carbamate
SMILESC[C@H](OC(N)=O)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C22H20N4O3/c1-14(29-22(23)28)19-11-15-7-6-10-18(16-12-24-25(2)13-16)20(15)21(27)26(19)17-8-4-3-5-9-17/h3-14H,1-2H3,(H2,23,28)/t14-/m0/s1
InChIKeyICKRXQWDJAEZGR-AWEZNQCLSA-N
MW388.43 g/mol
LogP3.55
Rot. Bonds4

About [(1S)-1-[8-(1-methylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl] carbamate

[(1S)-1-[8-(1-methylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl] carbamate (PubChem CID 158658271) has the molecular formula C22H20N4O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is [(1S)-1-[8-(1-methylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl] carbamate.

Molecular Properties

Compound Name[(1S)-1-[8-(1-methylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl] carbamate
PubChem CID158658271
Molecular FormulaC22H20N4O3
Molecular Weight388.43 g/mol
Exact Mass388.15
IUPAC Name[(1S)-1-[8-(1-methylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl] carbamate
SMILESC[C@H](OC(N)=O)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C22H20N4O3/c1-14(29-22(23)28)19-11-15-7-6-10-18(16-12-24-25(2)13-16)20(15)21(27)26(19)17-8-4-3-5-9-17/h3-14H,1-2H3,(H2,23,28)/t14-/m0/s1
InChIKeyICKRXQWDJAEZGR-AWEZNQCLSA-N
XLogP3.55
TPSA92.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(1S)-1-aminoethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one
CID 66608768
3-(1-aminoethyl)-2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)isoquinolin-1-one
CID 78043071
3-[1-[(4-amino-1,3,5-triazin-2-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one
CID 77152643
3-[(1S)-1-[(2,5-diaminopyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one
CID 71291706
3-[1-[(2,5-dimethylpyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one
CID 144543755
1-[1-oxo-2-phenyl-8-(2-trimethylsilylethynyl)isoquinolin-3-yl]ethyl carbamate
CID 175601120
[(1S)-1-[1-oxo-2-phenyl-8-(2-trimethylsilylethynyl)isoquinolin-3-yl]ethyl] carbamate
CID 175601119
3-[(1S)-1-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one
CID 66615550
3-[(1S)-1-[(2-chloro-5-methylpyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one
CID 89426848
3-[(1R)-1-(imidazo[2,1-f][1,2,4]triazin-4-ylamino)ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one
CID 54673397
3-[(1S)-1-[(5-isocyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one
CID 87075371
8-(1-methylpyrazol-4-yl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-b]pyridin-7-ylamino)ethyl]isoquinolin-1-one
CID 71235900

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[8-(1-methylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl] carbamate?
The IUPAC name of [(1S)-1-[8-(1-methylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl] carbamate (CID 158658271) is [(1S)-1-[8-(1-methylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl] carbamate.
What is the SMILES notation for [(1S)-1-[8-(1-methylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl] carbamate?
The canonical SMILES for [(1S)-1-[8-(1-methylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl] carbamate is C[C@H](OC(N)=O)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1-c1ccccc1.
What is the InChIKey of [(1S)-1-[8-(1-methylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl] carbamate?
The InChIKey is ICKRXQWDJAEZGR-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H20N4O3/c1-14(29-22(23)28)19-11-15-7-6-10-18(16-12-24-25(2)13-16)20(15)21(27)26(19)17-8-4-3-5-9-17/h3-14H,1-2H3,(H2,23,28)/t14-/m0/s1.
What are the key properties of [(1S)-1-[8-(1-methylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl] carbamate?
[(1S)-1-[8-(1-methylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl] carbamate has a molecular weight of 388.43 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[8-(1-methylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl] carbamate is sourced from PubChem (CID 158658271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).