1-[4-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]isoquinolin-6-yl]-3a,4-dihydro-3H-indol-2-one

C30H28N4O2 — CID 141480972

IUPAC1-[4-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]isoquinolin-6-yl]-3a,4-dihydro-3H-indol-2-one
SMILESCC(C)(O)Cn1cc(-c2ccc(-c3cncc4ccc(N5C(=O)CC6CC=CC=C65)cc34)cc2)cn1
InChIInChI=1S/C30H28N4O2/c1-30(2,36)19-33-18-24(16-32-33)20-7-9-21(10-8-20)27-17-31-15-23-11-12-25(14-26(23)27)34-28-6-4-3-5-22(28)13-29(34)35/h3-4,6-12,14-18,22,36H,5,13,19H2,1-2H3
InChIKeyKPGQOINQOVMMPZ-UHFFFAOYSA-N
MW476.58 g/mol
LogP5.73
Rot. Bonds5

About 1-[4-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]isoquinolin-6-yl]-3a,4-dihydro-3H-indol-2-one

1-[4-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]isoquinolin-6-yl]-3a,4-dihydro-3H-indol-2-one (PubChem CID 141480972) has the molecular formula C30H28N4O2 and a molecular weight of 476.58 g/mol. Its IUPAC name is 1-[4-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]isoquinolin-6-yl]-3a,4-dihydro-3H-indol-2-one.

Molecular Properties

Compound Name1-[4-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]isoquinolin-6-yl]-3a,4-dihydro-3H-indol-2-one
PubChem CID141480972
Molecular FormulaC30H28N4O2
Molecular Weight476.58 g/mol
Exact Mass476.22
IUPAC Name1-[4-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]isoquinolin-6-yl]-3a,4-dihydro-3H-indol-2-one
SMILESCC(C)(O)Cn1cc(-c2ccc(-c3cncc4ccc(N5C(=O)CC6CC=CC=C65)cc34)cc2)cn1
InChIInChI=1S/C30H28N4O2/c1-30(2,36)19-33-18-24(16-32-33)20-7-9-21(10-8-20)27-17-31-15-23-11-12-25(14-26(23)27)34-28-6-4-3-5-22(28)13-29(34)35/h3-4,6-12,14-18,22,36H,5,13,19H2,1-2H3
InChIKeyKPGQOINQOVMMPZ-UHFFFAOYSA-N
XLogP5.73
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.58
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]isoquinolin-6-yl]-(3-methoxyazetidin-1-yl)methanone
CID 118660876
5-methyl-1-[4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]pyrrolidin-2-one
CID 118660683
1-[4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]piperidin-3-one
CID 158049247
1-[4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]pyrrolidin-3-one
CID 118660770
1-[4-[4-(2-fluorophenyl)phenyl]pyrazol-1-yl]-2-methylpropan-2-ol
CID 166320415
N,N-dimethyl-2-[4-[4-[6-(5-methyl-1,3,4-oxadiazol-2-yl)isoquinolin-4-yl]phenyl]pyrazol-1-yl]acetamide
CID 171633555
(2S)-2-amino-3-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]propanoic acid
CID 172529904
6-[1-(cyclopropylmethyl)pyrazol-4-yl]naphthalene-2-carboxylic acid
CID 172868753
N-[4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]cyclopropanesulfonamide
CID 118660739
2-[4-[4-[7-fluoro-6-(2-methyltetrazol-5-yl)isoquinolin-4-yl]phenyl]pyrazol-1-yl]-N,N-dimethylacetamide
CID 171633496
(3-fluoro-3-methylazetidin-1-yl)-[4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]methanone
CID 118660824
2-[4-[4-[7-fluoro-6-(1-methyl-1,2,4-triazol-3-yl)isoquinolin-4-yl]phenyl]pyrazol-1-yl]-N,N-dimethylacetamide
CID 171633517

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]isoquinolin-6-yl]-3a,4-dihydro-3H-indol-2-one?
The IUPAC name of 1-[4-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]isoquinolin-6-yl]-3a,4-dihydro-3H-indol-2-one (CID 141480972) is 1-[4-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]isoquinolin-6-yl]-3a,4-dihydro-3H-indol-2-one.
What is the SMILES notation for 1-[4-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]isoquinolin-6-yl]-3a,4-dihydro-3H-indol-2-one?
The canonical SMILES for 1-[4-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]isoquinolin-6-yl]-3a,4-dihydro-3H-indol-2-one is CC(C)(O)Cn1cc(-c2ccc(-c3cncc4ccc(N5C(=O)CC6CC=CC=C65)cc34)cc2)cn1.
What is the InChIKey of 1-[4-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]isoquinolin-6-yl]-3a,4-dihydro-3H-indol-2-one?
The InChIKey is KPGQOINQOVMMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O2/c1-30(2,36)19-33-18-24(16-32-33)20-7-9-21(10-8-20)27-17-31-15-23-11-12-25(14-26(23)27)34-28-6-4-3-5-22(28)13-29(34)35/h3-4,6-12,14-18,22,36H,5,13,19H2,1-2H3.
What are the key properties of 1-[4-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]isoquinolin-6-yl]-3a,4-dihydro-3H-indol-2-one?
1-[4-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]isoquinolin-6-yl]-3a,4-dihydro-3H-indol-2-one has a molecular weight of 476.58 g/mol, XLogP of 5.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]isoquinolin-6-yl]-3a,4-dihydro-3H-indol-2-one is sourced from PubChem (CID 141480972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).