6-[3-amino-1-[3-(2-oxo-1,3-dihydroindol-6-yl)phenyl]pyrazol-4-yl]-3,4-dihydro-2H-isoquinolin-1-one

C26H21N5O2 — CID 46231638

IUPAC6-[3-amino-1-[3-(2-oxo-1,3-dihydroindol-6-yl)phenyl]pyrazol-4-yl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESNc1nn(-c2cccc(-c3ccc4c(c3)NC(=O)C4)c2)cc1-c1ccc2c(c1)CCNC2=O
InChIInChI=1S/C26H21N5O2/c27-25-22(17-6-7-21-18(10-17)8-9-28-26(21)33)14-31(30-25)20-3-1-2-15(11-20)16-4-5-19-13-24(32)29-23(19)12-16/h1-7,10-12,14H,8-9,13H2,(H2,27,30)(H,28,33)(H,29,32)
InChIKeyRLDMHCIIQHSPMH-UHFFFAOYSA-N
MW435.49 g/mol
LogP3.57
Rot. Bonds3

About 6-[3-amino-1-[3-(2-oxo-1,3-dihydroindol-6-yl)phenyl]pyrazol-4-yl]-3,4-dihydro-2H-isoquinolin-1-one

6-[3-amino-1-[3-(2-oxo-1,3-dihydroindol-6-yl)phenyl]pyrazol-4-yl]-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 46231638) has the molecular formula C26H21N5O2 and a molecular weight of 435.49 g/mol. Its IUPAC name is 6-[3-amino-1-[3-(2-oxo-1,3-dihydroindol-6-yl)phenyl]pyrazol-4-yl]-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[3-amino-1-[3-(2-oxo-1,3-dihydroindol-6-yl)phenyl]pyrazol-4-yl]-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID46231638
Molecular FormulaC26H21N5O2
Molecular Weight435.49 g/mol
Exact Mass435.17
IUPAC Name6-[3-amino-1-[3-(2-oxo-1,3-dihydroindol-6-yl)phenyl]pyrazol-4-yl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESNc1nn(-c2cccc(-c3ccc4c(c3)NC(=O)C4)c2)cc1-c1ccc2c(c1)CCNC2=O
InChIInChI=1S/C26H21N5O2/c27-25-22(17-6-7-21-18(10-17)8-9-28-26(21)33)14-31(30-25)20-3-1-2-15(11-20)16-4-5-19-13-24(32)29-23(19)12-16/h1-7,10-12,14H,8-9,13H2,(H2,27,30)(H,28,33)(H,29,32)
InChIKeyRLDMHCIIQHSPMH-UHFFFAOYSA-N
XLogP3.57
TPSA102.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.49
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

6-{3-amino-1-[3-(1H-indol-6-yl)phenyl]-1H-pyrazol-4-yl}-3,4-dihydroisoquinolin-1(2H)-one
CID 44593854
2-(1,2,3,4-tetrahydroisoquinolin-7-yl)-2H-indazole-7-carboxamide
CID 44549376
2-(1,2,3,4-tetrahydroisoquinolin-6-yl)-2H-indazole-7-carboxamide
CID 44549377
1-(1-methylpyrazol-3-yl)-3-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)urea
CID 67283623
N-[3-[3-[3-amino-4-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)pyrazol-1-yl]phenyl]phenyl]methanesulfonamide
CID 46231583
6-(3-amino-1-(3-(1-methyl-1H-indol-6-yl)phenyl)-1H-pyrazol-4-yl)-3,4-dihydroisoquinolin-1(2H)-one
CID 46231585
US9862707, Example 82
CID 118393836
3-[3-oxo-6-[1-[(1-phenylpyrazol-4-yl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 137519772
N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)propanamide
CID 24793232
3-[(11-methyl-12-oxo-2,4,11-triazatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,9,13(17),14-heptaen-2-yl)methyl]-N-(1-methylpyrazol-4-yl)benzamide
CID 167439567
4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-N-(2H-tetrazol-5-ylmethyl)benzamide
CID 170610578
US9763922, Example 17
CID 121373387

Frequently Asked Questions

What is the IUPAC name of 6-[3-amino-1-[3-(2-oxo-1,3-dihydroindol-6-yl)phenyl]pyrazol-4-yl]-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 6-[3-amino-1-[3-(2-oxo-1,3-dihydroindol-6-yl)phenyl]pyrazol-4-yl]-3,4-dihydro-2H-isoquinolin-1-one (CID 46231638) is 6-[3-amino-1-[3-(2-oxo-1,3-dihydroindol-6-yl)phenyl]pyrazol-4-yl]-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[3-amino-1-[3-(2-oxo-1,3-dihydroindol-6-yl)phenyl]pyrazol-4-yl]-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 6-[3-amino-1-[3-(2-oxo-1,3-dihydroindol-6-yl)phenyl]pyrazol-4-yl]-3,4-dihydro-2H-isoquinolin-1-one is Nc1nn(-c2cccc(-c3ccc4c(c3)NC(=O)C4)c2)cc1-c1ccc2c(c1)CCNC2=O.
What is the InChIKey of 6-[3-amino-1-[3-(2-oxo-1,3-dihydroindol-6-yl)phenyl]pyrazol-4-yl]-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is RLDMHCIIQHSPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O2/c27-25-22(17-6-7-21-18(10-17)8-9-28-26(21)33)14-31(30-25)20-3-1-2-15(11-20)16-4-5-19-13-24(32)29-23(19)12-16/h1-7,10-12,14H,8-9,13H2,(H2,27,30)(H,28,33)(H,29,32).
What are the key properties of 6-[3-amino-1-[3-(2-oxo-1,3-dihydroindol-6-yl)phenyl]pyrazol-4-yl]-3,4-dihydro-2H-isoquinolin-1-one?
6-[3-amino-1-[3-(2-oxo-1,3-dihydroindol-6-yl)phenyl]pyrazol-4-yl]-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 435.49 g/mol, XLogP of 3.57, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-amino-1-[3-(2-oxo-1,3-dihydroindol-6-yl)phenyl]pyrazol-4-yl]-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 46231638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).