2-[[5-[[2-[4-(1-adamantyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-2-methoxyphenyl]methyl]isoindole-1,3-dione

C37H36N4O4 — CID 137075183

IUPAC2-[[5-[[2-[4-(1-adamantyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-2-methoxyphenyl]methyl]isoindole-1,3-dione
SMILESCOc1ccc(/N=C/c2c(C)[nH]n(-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)c2=O)cc1CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C37H36N4O4/c1-22-32(20-38-28-9-12-33(45-2)26(16-28)21-40-34(42)30-5-3-4-6-31(30)35(40)43)36(44)41(39-22)29-10-7-27(8-11-29)37-17-23-13-24(18-37)15-25(14-23)19-37/h3-12,16,20,23-25,39H,13-15,17-19,21H2,1-2H3/b38-20+
InChIKeyGTQSZSJOIBMDKB-CHSHITCJSA-N
MW600.72 g/mol
LogP6.50
Rot. Bonds7

About 2-[[5-[[2-[4-(1-adamantyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-2-methoxyphenyl]methyl]isoindole-1,3-dione

2-[[5-[[2-[4-(1-adamantyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-2-methoxyphenyl]methyl]isoindole-1,3-dione (PubChem CID 137075183) has the molecular formula C37H36N4O4 and a molecular weight of 600.72 g/mol. Its IUPAC name is 2-[[5-[[2-[4-(1-adamantyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-2-methoxyphenyl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[5-[[2-[4-(1-adamantyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-2-methoxyphenyl]methyl]isoindole-1,3-dione
PubChem CID137075183
Molecular FormulaC37H36N4O4
Molecular Weight600.72 g/mol
Exact Mass600.27
IUPAC Name2-[[5-[[2-[4-(1-adamantyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-2-methoxyphenyl]methyl]isoindole-1,3-dione
SMILESCOc1ccc(/N=C/c2c(C)[nH]n(-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)c2=O)cc1CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C37H36N4O4/c1-22-32(20-38-28-9-12-33(45-2)26(16-28)21-40-34(42)30-5-3-4-6-31(30)35(40)43)36(44)41(39-22)29-10-7-27(8-11-29)37-17-23-13-24(18-37)15-25(14-23)19-37/h3-12,16,20,23-25,39H,13-15,17-19,21H2,1-2H3/b38-20+
InChIKeyGTQSZSJOIBMDKB-CHSHITCJSA-N
XLogP6.50
TPSA96.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.72
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

methyl 5-[[2-[4-(1-adamantyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-2-chlorobenzoate
CID 137074562
1-[[2-[4-(1-adamantyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-benzylthiourea
CID 137070418
2-[4-(1-adamantyl)phenyl]-4-[(2,3-dimethyl-4-nitrophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one
CID 137074232
2-(4-methoxyphenyl)-4-[(4-methoxyphenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one
CID 135635182
4-[(3-chloro-4-methoxyphenyl)iminomethyl]-2-(3-chloro-4-methylphenyl)-5-methyl-1H-pyrazol-3-one
CID 137075332
2-[[5-[[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-2-methylphenyl]methyl]isoindole-1,3-dione
CID 137070315
5-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]isoindole-1,3-dione
CID 5191845
4-[(4-fluorophenyl)iminomethyl]-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one
CID 711577
2-hydroxy-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid
CID 135699749
5-[[4-(1-adamantyl)phenyl]iminomethyl]-1-(3,4-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione
CID 5226530
4-[(4-bromophenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 3969592
N-[4-(1-adamantyl)phenyl]-1-(2,5-dimethoxyphenyl)methanimine
CID 3584287

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[2-[4-(1-adamantyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-2-methoxyphenyl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[5-[[2-[4-(1-adamantyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-2-methoxyphenyl]methyl]isoindole-1,3-dione (CID 137075183) is 2-[[5-[[2-[4-(1-adamantyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-2-methoxyphenyl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[5-[[2-[4-(1-adamantyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-2-methoxyphenyl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[5-[[2-[4-(1-adamantyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-2-methoxyphenyl]methyl]isoindole-1,3-dione is COc1ccc(/N=C/c2c(C)[nH]n(-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)c2=O)cc1CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[[5-[[2-[4-(1-adamantyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-2-methoxyphenyl]methyl]isoindole-1,3-dione?
The InChIKey is GTQSZSJOIBMDKB-CHSHITCJSA-N. The full InChI is InChI=1S/C37H36N4O4/c1-22-32(20-38-28-9-12-33(45-2)26(16-28)21-40-34(42)30-5-3-4-6-31(30)35(40)43)36(44)41(39-22)29-10-7-27(8-11-29)37-17-23-13-24(18-37)15-25(14-23)19-37/h3-12,16,20,23-25,39H,13-15,17-19,21H2,1-2H3/b38-20+.
What are the key properties of 2-[[5-[[2-[4-(1-adamantyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-2-methoxyphenyl]methyl]isoindole-1,3-dione?
2-[[5-[[2-[4-(1-adamantyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-2-methoxyphenyl]methyl]isoindole-1,3-dione has a molecular weight of 600.72 g/mol, XLogP of 6.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[[2-[4-(1-adamantyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-2-methoxyphenyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 137075183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).