2-[4-(1-hydroxypropan-2-yl)-3-methylphenyl]-N-methyl-N-[[2-(2-methylpyrazol-3-yl)-5-nitrophenyl]methyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetamide

C33H34N6O5 — CID 143711533

IUPAC2-[4-(1-hydroxypropan-2-yl)-3-methylphenyl]-N-methyl-N-[[2-(2-methylpyrazol-3-yl)-5-nitrophenyl]methyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetamide
SMILESCc1cc(C(Nc2ccc3cc[nH]c(=O)c3c2)C(=O)N(C)Cc2cc([N+](=O)[O-])ccc2-c2ccnn2C)ccc1C(C)CO
InChIInChI=1S/C33H34N6O5/c1-20-15-23(6-9-27(20)21(2)19-40)31(36-25-7-5-22-11-13-34-32(41)29(22)17-25)33(42)37(3)18-24-16-26(39(43)44)8-10-28(24)30-12-14-35-38(30)4/h5-17,21,31,36,40H,18-19H2,1-4H3,(H,34,41)
InChIKeyHSRYLMDGELMRAT-UHFFFAOYSA-N
MW594.67 g/mol
LogP5.05
Rot. Bonds10

About 2-[4-(1-hydroxypropan-2-yl)-3-methylphenyl]-N-methyl-N-[[2-(2-methylpyrazol-3-yl)-5-nitrophenyl]methyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetamide

2-[4-(1-hydroxypropan-2-yl)-3-methylphenyl]-N-methyl-N-[[2-(2-methylpyrazol-3-yl)-5-nitrophenyl]methyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetamide (PubChem CID 143711533) has the molecular formula C33H34N6O5 and a molecular weight of 594.67 g/mol. Its IUPAC name is 2-[4-(1-hydroxypropan-2-yl)-3-methylphenyl]-N-methyl-N-[[2-(2-methylpyrazol-3-yl)-5-nitrophenyl]methyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetamide.

Molecular Properties

Compound Name2-[4-(1-hydroxypropan-2-yl)-3-methylphenyl]-N-methyl-N-[[2-(2-methylpyrazol-3-yl)-5-nitrophenyl]methyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetamide
PubChem CID143711533
Molecular FormulaC33H34N6O5
Molecular Weight594.67 g/mol
Exact Mass594.26
IUPAC Name2-[4-(1-hydroxypropan-2-yl)-3-methylphenyl]-N-methyl-N-[[2-(2-methylpyrazol-3-yl)-5-nitrophenyl]methyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetamide
SMILESCc1cc(C(Nc2ccc3cc[nH]c(=O)c3c2)C(=O)N(C)Cc2cc([N+](=O)[O-])ccc2-c2ccnn2C)ccc1C(C)CO
InChIInChI=1S/C33H34N6O5/c1-20-15-23(6-9-27(20)21(2)19-40)31(36-25-7-5-22-11-13-34-32(41)29(22)17-25)33(42)37(3)18-24-16-26(39(43)44)8-10-28(24)30-12-14-35-38(30)4/h5-17,21,31,36,40H,18-19H2,1-4H3,(H,34,41)
InChIKeyHSRYLMDGELMRAT-UHFFFAOYSA-N
XLogP5.05
TPSA146.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.67
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-hydroxypropan-2-yl)-3-methylphenyl]-N-methyl-N-[[2-(2-methylpyrazol-3-yl)-5-nitrophenyl]methyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetamide?
The IUPAC name of 2-[4-(1-hydroxypropan-2-yl)-3-methylphenyl]-N-methyl-N-[[2-(2-methylpyrazol-3-yl)-5-nitrophenyl]methyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetamide (CID 143711533) is 2-[4-(1-hydroxypropan-2-yl)-3-methylphenyl]-N-methyl-N-[[2-(2-methylpyrazol-3-yl)-5-nitrophenyl]methyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetamide.
What is the SMILES notation for 2-[4-(1-hydroxypropan-2-yl)-3-methylphenyl]-N-methyl-N-[[2-(2-methylpyrazol-3-yl)-5-nitrophenyl]methyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetamide?
The canonical SMILES for 2-[4-(1-hydroxypropan-2-yl)-3-methylphenyl]-N-methyl-N-[[2-(2-methylpyrazol-3-yl)-5-nitrophenyl]methyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetamide is Cc1cc(C(Nc2ccc3cc[nH]c(=O)c3c2)C(=O)N(C)Cc2cc([N+](=O)[O-])ccc2-c2ccnn2C)ccc1C(C)CO.
What is the InChIKey of 2-[4-(1-hydroxypropan-2-yl)-3-methylphenyl]-N-methyl-N-[[2-(2-methylpyrazol-3-yl)-5-nitrophenyl]methyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetamide?
The InChIKey is HSRYLMDGELMRAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N6O5/c1-20-15-23(6-9-27(20)21(2)19-40)31(36-25-7-5-22-11-13-34-32(41)29(22)17-25)33(42)37(3)18-24-16-26(39(43)44)8-10-28(24)30-12-14-35-38(30)4/h5-17,21,31,36,40H,18-19H2,1-4H3,(H,34,41).
What are the key properties of 2-[4-(1-hydroxypropan-2-yl)-3-methylphenyl]-N-methyl-N-[[2-(2-methylpyrazol-3-yl)-5-nitrophenyl]methyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetamide?
2-[4-(1-hydroxypropan-2-yl)-3-methylphenyl]-N-methyl-N-[[2-(2-methylpyrazol-3-yl)-5-nitrophenyl]methyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetamide has a molecular weight of 594.67 g/mol, XLogP of 5.05, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-hydroxypropan-2-yl)-3-methylphenyl]-N-methyl-N-[[2-(2-methylpyrazol-3-yl)-5-nitrophenyl]methyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetamide is sourced from PubChem (CID 143711533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).