3-amino-4-[6,6-dimethyl-4-oxo-3-(oxolan-2-yl)-5,7-dihydroindazol-1-yl]-N-[(4-methoxyphenyl)methyl]benzamide

C28H32N4O4 — CID 139254148

IUPAC3-amino-4-[6,6-dimethyl-4-oxo-3-(oxolan-2-yl)-5,7-dihydroindazol-1-yl]-N-[(4-methoxyphenyl)methyl]benzamide
SMILESCOc1ccc(CNC(=O)c2ccc(-n3nc(C4CCCO4)c4c3CC(C)(C)CC4=O)c(N)c2)cc1
InChIInChI=1S/C28H32N4O4/c1-28(2)14-22-25(23(33)15-28)26(24-5-4-12-36-24)31-32(22)21-11-8-18(13-20(21)29)27(34)30-16-17-6-9-19(35-3)10-7-17/h6-11,13,24H,4-5,12,14-16,29H2,1-3H3,(H,30,34)
InChIKeyLSBJYVPDHPDOLQ-UHFFFAOYSA-N
MW488.59 g/mol
LogP4.40
Rot. Bonds6

About 3-amino-4-[6,6-dimethyl-4-oxo-3-(oxolan-2-yl)-5,7-dihydroindazol-1-yl]-N-[(4-methoxyphenyl)methyl]benzamide

3-amino-4-[6,6-dimethyl-4-oxo-3-(oxolan-2-yl)-5,7-dihydroindazol-1-yl]-N-[(4-methoxyphenyl)methyl]benzamide (PubChem CID 139254148) has the molecular formula C28H32N4O4 and a molecular weight of 488.59 g/mol. Its IUPAC name is 3-amino-4-[6,6-dimethyl-4-oxo-3-(oxolan-2-yl)-5,7-dihydroindazol-1-yl]-N-[(4-methoxyphenyl)methyl]benzamide.

Molecular Properties

Compound Name3-amino-4-[6,6-dimethyl-4-oxo-3-(oxolan-2-yl)-5,7-dihydroindazol-1-yl]-N-[(4-methoxyphenyl)methyl]benzamide
PubChem CID139254148
Molecular FormulaC28H32N4O4
Molecular Weight488.59 g/mol
Exact Mass488.24
IUPAC Name3-amino-4-[6,6-dimethyl-4-oxo-3-(oxolan-2-yl)-5,7-dihydroindazol-1-yl]-N-[(4-methoxyphenyl)methyl]benzamide
SMILESCOc1ccc(CNC(=O)c2ccc(-n3nc(C4CCCO4)c4c3CC(C)(C)CC4=O)c(N)c2)cc1
InChIInChI=1S/C28H32N4O4/c1-28(2)14-22-25(23(33)15-28)26(24-5-4-12-36-24)31-32(22)21-11-8-18(13-20(21)29)27(34)30-16-17-6-9-19(35-3)10-7-17/h6-11,13,24H,4-5,12,14-16,29H2,1-3H3,(H,30,34)
InChIKeyLSBJYVPDHPDOLQ-UHFFFAOYSA-N
XLogP4.40
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[6,6-dimethyl-4-oxo-3-(oxolan-2-yl)-5,7-dihydroindazol-1-yl]-N-(2-methoxyethyl)-3-nitrobenzamide
CID 139254089
3-amino-4-(3-but-3-enyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 139254168
[1-[2-amino-4-(methylcarbamoyl)phenyl]-6,6-dimethyl-4-oxo-5,7-dihydroindazol-3-yl]iminoazanide
CID 139212920
6-[6,6-dimethyl-4-oxo-3-[4-(trifluoromethyl)phenyl]-5,7-dihydroindazol-1-yl]-N-[(4-methoxyphenyl)methyl]pyridine-3-carboxamide
CID 139254189
4-N-[(4-methoxyphenyl)methyl]-1-N-(oxolan-2-ylmethyl)benzene-1,4-dicarboxamide
CID 109045580
4-(6,6-dimethyl-4-oxo-3-phenyl-5,7-dihydroindazol-1-yl)-N-[(4-fluorophenyl)methyl]-3-nitrobenzamide
CID 139254104
N-[(4-methoxyphenyl)methyl]naphthalene-2-carboxamide
CID 883831
N-[(4-methoxyphenyl)methyl]-3-(oxolan-2-ylmethoxy)benzamide
CID 134023779
N-[(4-aminosulfanylphenyl)methyl]-4-(4-methoxyphenyl)-2,3-dihydro-1,4-benzoxazine-7-carboxamide
CID 134253915
N-[(4-methoxyphenyl)methyl]-2-oxo-1,3-dihydroindole-5-carboxamide
CID 11346996
N-[(4-methoxyphenyl)methyl]-2,4-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 110683173
3,4-dichloro-N-[(4-methoxyphenyl)methyl]benzamide
CID 789214

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[6,6-dimethyl-4-oxo-3-(oxolan-2-yl)-5,7-dihydroindazol-1-yl]-N-[(4-methoxyphenyl)methyl]benzamide?
The IUPAC name of 3-amino-4-[6,6-dimethyl-4-oxo-3-(oxolan-2-yl)-5,7-dihydroindazol-1-yl]-N-[(4-methoxyphenyl)methyl]benzamide (CID 139254148) is 3-amino-4-[6,6-dimethyl-4-oxo-3-(oxolan-2-yl)-5,7-dihydroindazol-1-yl]-N-[(4-methoxyphenyl)methyl]benzamide.
What is the SMILES notation for 3-amino-4-[6,6-dimethyl-4-oxo-3-(oxolan-2-yl)-5,7-dihydroindazol-1-yl]-N-[(4-methoxyphenyl)methyl]benzamide?
The canonical SMILES for 3-amino-4-[6,6-dimethyl-4-oxo-3-(oxolan-2-yl)-5,7-dihydroindazol-1-yl]-N-[(4-methoxyphenyl)methyl]benzamide is COc1ccc(CNC(=O)c2ccc(-n3nc(C4CCCO4)c4c3CC(C)(C)CC4=O)c(N)c2)cc1.
What is the InChIKey of 3-amino-4-[6,6-dimethyl-4-oxo-3-(oxolan-2-yl)-5,7-dihydroindazol-1-yl]-N-[(4-methoxyphenyl)methyl]benzamide?
The InChIKey is LSBJYVPDHPDOLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O4/c1-28(2)14-22-25(23(33)15-28)26(24-5-4-12-36-24)31-32(22)21-11-8-18(13-20(21)29)27(34)30-16-17-6-9-19(35-3)10-7-17/h6-11,13,24H,4-5,12,14-16,29H2,1-3H3,(H,30,34).
What are the key properties of 3-amino-4-[6,6-dimethyl-4-oxo-3-(oxolan-2-yl)-5,7-dihydroindazol-1-yl]-N-[(4-methoxyphenyl)methyl]benzamide?
3-amino-4-[6,6-dimethyl-4-oxo-3-(oxolan-2-yl)-5,7-dihydroindazol-1-yl]-N-[(4-methoxyphenyl)methyl]benzamide has a molecular weight of 488.59 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[6,6-dimethyl-4-oxo-3-(oxolan-2-yl)-5,7-dihydroindazol-1-yl]-N-[(4-methoxyphenyl)methyl]benzamide is sourced from PubChem (CID 139254148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).