N-[4-[1-[2-(dimethylamino)ethylamino]isoquinolin-5-yl]phenyl]-1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide;N-[4-[1-[2-(dimethylamino)ethyl-methylamino]isoquinolin-5-yl]phenyl]-1-(2,2-dimethylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide;methane

C71H84N12O5 — CID 158385555

IUPACN-[4-[1-[2-(dimethylamino)ethylamino]isoquinolin-5-yl]phenyl]-1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide;N-[4-[1-[2-(dimethylamino)ethyl-methylamino]isoquinolin-5-yl]phenyl]-1-(2,2-dimethylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide;methane
SMILESC.Cc1c(C(=O)Nc2ccc(-c3cccc4c(N(C)CCN(C)C)nccc34)cc2)c(=O)n(-c2ccccc2)n1CC(C)(C)C.Cc1c(C(=O)Nc2ccc(-c3cccc4c(NCCN(C)C)nccc34)cc2)c(=O)n(-c2ccccc2)n1CC(C)(C)O
InChIInChI=1S/C36H42N6O2.C34H38N6O3.CH4/c1-25-32(35(44)42(28-12-9-8-10-13-28)41(25)24-36(2,3)4)34(43)38-27-18-16-26(17-19-27)29-14-11-15-31-30(29)20-21-37-33(31)40(7)23-22-39(5)6;1-23-30(33(42)40(26-10-7-6-8-11-26)39(23)22-34(2,3)43)32(41)37-25-16-14-24(15-17-25)27-12-9-13-29-28(27)18-19-35-31(29)36-20-21-38(4)5;/h8-21H,22-24H2,1-7H3,(H,38,43);6-19,43H,20-22H2,1-5H3,(H,35,36)(H,37,41);1H4
InChIKeyGWICAXZFAZNVLS-UHFFFAOYSA-N
MW1185.53 g/mol
LogP12.25
Rot. Bonds19

About N-[4-[1-[2-(dimethylamino)ethylamino]isoquinolin-5-yl]phenyl]-1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide;N-[4-[1-[2-(dimethylamino)ethyl-methylamino]isoquinolin-5-yl]phenyl]-1-(2,2-dimethylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide;methane

N-[4-[1-[2-(dimethylamino)ethylamino]isoquinolin-5-yl]phenyl]-1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide;N-[4-[1-[2-(dimethylamino)ethyl-methylamino]isoquinolin-5-yl]phenyl]-1-(2,2-dimethylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide;methane (PubChem CID 158385555) has the molecular formula C71H84N12O5 and a molecular weight of 1185.53 g/mol. Its IUPAC name is N-[4-[1-[2-(dimethylamino)ethylamino]isoquinolin-5-yl]phenyl]-1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide;N-[4-[1-[2-(dimethylamino)ethyl-methylamino]isoquinolin-5-yl]phenyl]-1-(2,2-dimethylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide;methane.

Molecular Properties

Compound NameN-[4-[1-[2-(dimethylamino)ethylamino]isoquinolin-5-yl]phenyl]-1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide;N-[4-[1-[2-(dimethylamino)ethyl-methylamino]isoquinolin-5-yl]phenyl]-1-(2,2-dimethylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide;methane
PubChem CID158385555
Molecular FormulaC71H84N12O5
Molecular Weight1185.53 g/mol
Exact Mass1184.67
IUPAC NameN-[4-[1-[2-(dimethylamino)ethylamino]isoquinolin-5-yl]phenyl]-1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide;N-[4-[1-[2-(dimethylamino)ethyl-methylamino]isoquinolin-5-yl]phenyl]-1-(2,2-dimethylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide;methane
SMILESC.Cc1c(C(=O)Nc2ccc(-c3cccc4c(N(C)CCN(C)C)nccc34)cc2)c(=O)n(-c2ccccc2)n1CC(C)(C)C.Cc1c(C(=O)Nc2ccc(-c3cccc4c(NCCN(C)C)nccc34)cc2)c(=O)n(-c2ccccc2)n1CC(C)(C)O
InChIInChI=1S/C36H42N6O2.C34H38N6O3.CH4/c1-25-32(35(44)42(28-12-9-8-10-13-28)41(25)24-36(2,3)4)34(43)38-27-18-16-26(17-19-27)29-14-11-15-31-30(29)20-21-37-33(31)40(7)23-22-39(5)6;1-23-30(33(42)40(26-10-7-6-8-11-26)39(23)22-34(2,3)43)32(41)37-25-16-14-24(15-17-25)27-12-9-13-29-28(27)18-19-35-31(29)36-20-21-38(4)5;/h8-21H,22-24H2,1-7H3,(H,38,43);6-19,43H,20-22H2,1-5H3,(H,35,36)(H,37,41);1H4
InChIKeyGWICAXZFAZNVLS-UHFFFAOYSA-N
XLogP12.25
TPSA179.82 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001185.53
LogP ≤ 512.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Analyze N-[4-[1-[2-(dimethylamino)ethylamino]isoquinolin-5-yl]phenyl]-1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide;N-[4-[1-[2-(dimethylamino)ethyl-methylamino]isoquinolin-5-yl]phenyl]-1-(2,2-dimethylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[2-(dimethylamino)ethylamino]isoquinolin-5-yl]phenyl]-1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide;N-[4-[1-[2-(dimethylamino)ethyl-methylamino]isoquinolin-5-yl]phenyl]-1-(2,2-dimethylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide;methane?
The IUPAC name of N-[4-[1-[2-(dimethylamino)ethylamino]isoquinolin-5-yl]phenyl]-1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide;N-[4-[1-[2-(dimethylamino)ethyl-methylamino]isoquinolin-5-yl]phenyl]-1-(2,2-dimethylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide;methane (CID 158385555) is N-[4-[1-[2-(dimethylamino)ethylamino]isoquinolin-5-yl]phenyl]-1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide;N-[4-[1-[2-(dimethylamino)ethyl-methylamino]isoquinolin-5-yl]phenyl]-1-(2,2-dimethylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide;methane.
What is the SMILES notation for N-[4-[1-[2-(dimethylamino)ethylamino]isoquinolin-5-yl]phenyl]-1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide;N-[4-[1-[2-(dimethylamino)ethyl-methylamino]isoquinolin-5-yl]phenyl]-1-(2,2-dimethylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide;methane?
The canonical SMILES for N-[4-[1-[2-(dimethylamino)ethylamino]isoquinolin-5-yl]phenyl]-1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide;N-[4-[1-[2-(dimethylamino)ethyl-methylamino]isoquinolin-5-yl]phenyl]-1-(2,2-dimethylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide;methane is C.Cc1c(C(=O)Nc2ccc(-c3cccc4c(N(C)CCN(C)C)nccc34)cc2)c(=O)n(-c2ccccc2)n1CC(C)(C)C.Cc1c(C(=O)Nc2ccc(-c3cccc4c(NCCN(C)C)nccc34)cc2)c(=O)n(-c2ccccc2)n1CC(C)(C)O.
What is the InChIKey of N-[4-[1-[2-(dimethylamino)ethylamino]isoquinolin-5-yl]phenyl]-1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide;N-[4-[1-[2-(dimethylamino)ethyl-methylamino]isoquinolin-5-yl]phenyl]-1-(2,2-dimethylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide;methane?
The InChIKey is GWICAXZFAZNVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N6O2.C34H38N6O3.CH4/c1-25-32(35(44)42(28-12-9-8-10-13-28)41(25)24-36(2,3)4)34(43)38-27-18-16-26(17-19-27)29-14-11-15-31-30(29)20-21-37-33(31)40(7)23-22-39(5)6;1-23-30(33(42)40(26-10-7-6-8-11-26)39(23)22-34(2,3)43)32(41)37-25-16-14-24(15-17-25)27-12-9-13-29-28(27)18-19-35-31(29)36-20-21-38(4)5;/h8-21H,22-24H2,1-7H3,(H,38,43);6-19,43H,20-22H2,1-5H3,(H,35,36)(H,37,41);1H4.
What are the key properties of N-[4-[1-[2-(dimethylamino)ethylamino]isoquinolin-5-yl]phenyl]-1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide;N-[4-[1-[2-(dimethylamino)ethyl-methylamino]isoquinolin-5-yl]phenyl]-1-(2,2-dimethylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide;methane?
N-[4-[1-[2-(dimethylamino)ethylamino]isoquinolin-5-yl]phenyl]-1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide;N-[4-[1-[2-(dimethylamino)ethyl-methylamino]isoquinolin-5-yl]phenyl]-1-(2,2-dimethylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide;methane has a molecular weight of 1185.53 g/mol, XLogP of 12.25, 19 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-[2-(dimethylamino)ethylamino]isoquinolin-5-yl]phenyl]-1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide;N-[4-[1-[2-(dimethylamino)ethyl-methylamino]isoquinolin-5-yl]phenyl]-1-(2,2-dimethylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide;methane is sourced from PubChem (CID 158385555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).