N-[(2R)-butan-2-yl]-4-[[6-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-3-oxo-1H-isoindol-2-yl]methyl]benzamide;methanol

C30H38N4O3 — CID 145000552

IUPACN-[(2R)-butan-2-yl]-4-[[6-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-3-oxo-1H-isoindol-2-yl]methyl]benzamide;methanol
SMILESCC[C@@H](C)NC(=O)c1ccc(CN2Cc3cc(-c4n[nH]c5c4CCC(C)(C)C5)ccc3C2=O)cc1.CO
InChIInChI=1S/C29H34N4O2.CH4O/c1-5-18(2)30-27(34)20-8-6-19(7-9-20)16-33-17-22-14-21(10-11-23(22)28(33)35)26-24-12-13-29(3,4)15-25(24)31-32-26;1-2/h6-11,14,18H,5,12-13,15-17H2,1-4H3,(H,30,34)(H,31,32);2H,1H3/t18-;/m1./s1
InChIKeyUXQZHKQETFKHOP-GMUIIQOCSA-N
MW502.66 g/mol
LogP4.88
Rot. Bonds6

About N-[(2R)-butan-2-yl]-4-[[6-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-3-oxo-1H-isoindol-2-yl]methyl]benzamide;methanol

N-[(2R)-butan-2-yl]-4-[[6-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-3-oxo-1H-isoindol-2-yl]methyl]benzamide;methanol (PubChem CID 145000552) has the molecular formula C30H38N4O3 and a molecular weight of 502.66 g/mol. Its IUPAC name is N-[(2R)-butan-2-yl]-4-[[6-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-3-oxo-1H-isoindol-2-yl]methyl]benzamide;methanol.

Molecular Properties

Compound NameN-[(2R)-butan-2-yl]-4-[[6-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-3-oxo-1H-isoindol-2-yl]methyl]benzamide;methanol
PubChem CID145000552
Molecular FormulaC30H38N4O3
Molecular Weight502.66 g/mol
Exact Mass502.29
IUPAC NameN-[(2R)-butan-2-yl]-4-[[6-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-3-oxo-1H-isoindol-2-yl]methyl]benzamide;methanol
SMILESCC[C@@H](C)NC(=O)c1ccc(CN2Cc3cc(-c4n[nH]c5c4CCC(C)(C)C5)ccc3C2=O)cc1.CO
InChIInChI=1S/C29H34N4O2.CH4O/c1-5-18(2)30-27(34)20-8-6-19(7-9-20)16-33-17-22-14-21(10-11-23(22)28(33)35)26-24-12-13-29(3,4)15-25(24)31-32-26;1-2/h6-11,14,18H,5,12-13,15-17H2,1-4H3,(H,30,34)(H,31,32);2H,1H3/t18-;/m1./s1
InChIKeyUXQZHKQETFKHOP-GMUIIQOCSA-N
XLogP4.88
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.66
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[(2R)-butan-2-yl]-4-[[6-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-3-oxo-1H-isoindol-2-yl]methyl]benzamide;methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-butan-2-yl]-4-[[6-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-3-oxo-1H-isoindol-2-yl]methyl]benzamide;methanol?
The IUPAC name of N-[(2R)-butan-2-yl]-4-[[6-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-3-oxo-1H-isoindol-2-yl]methyl]benzamide;methanol (CID 145000552) is N-[(2R)-butan-2-yl]-4-[[6-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-3-oxo-1H-isoindol-2-yl]methyl]benzamide;methanol.
What is the SMILES notation for N-[(2R)-butan-2-yl]-4-[[6-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-3-oxo-1H-isoindol-2-yl]methyl]benzamide;methanol?
The canonical SMILES for N-[(2R)-butan-2-yl]-4-[[6-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-3-oxo-1H-isoindol-2-yl]methyl]benzamide;methanol is CC[C@@H](C)NC(=O)c1ccc(CN2Cc3cc(-c4n[nH]c5c4CCC(C)(C)C5)ccc3C2=O)cc1.CO.
What is the InChIKey of N-[(2R)-butan-2-yl]-4-[[6-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-3-oxo-1H-isoindol-2-yl]methyl]benzamide;methanol?
The InChIKey is UXQZHKQETFKHOP-GMUIIQOCSA-N. The full InChI is InChI=1S/C29H34N4O2.CH4O/c1-5-18(2)30-27(34)20-8-6-19(7-9-20)16-33-17-22-14-21(10-11-23(22)28(33)35)26-24-12-13-29(3,4)15-25(24)31-32-26;1-2/h6-11,14,18H,5,12-13,15-17H2,1-4H3,(H,30,34)(H,31,32);2H,1H3/t18-;/m1./s1.
What are the key properties of N-[(2R)-butan-2-yl]-4-[[6-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-3-oxo-1H-isoindol-2-yl]methyl]benzamide;methanol?
N-[(2R)-butan-2-yl]-4-[[6-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-3-oxo-1H-isoindol-2-yl]methyl]benzamide;methanol has a molecular weight of 502.66 g/mol, XLogP of 4.88, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-butan-2-yl]-4-[[6-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-3-oxo-1H-isoindol-2-yl]methyl]benzamide;methanol is sourced from PubChem (CID 145000552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).