7-[[2-(1-adamantyl)acetyl]amino]-N-[4-[2-[4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanoylamino]ethyl]phenyl]heptanamide

C45H59N7O4 — CID 166628648

IUPAC7-[[2-(1-adamantyl)acetyl]amino]-N-[4-[2-[4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanoylamino]ethyl]phenyl]heptanamide
SMILESCc1ccc(-n2nc3c(=O)n(CCCC(=O)NCCc4ccc(NC(=O)CCCCCCNC(=O)CC56CC7CC(CC(C7)C5)C6)cc4)nc(C)c3c2C)cc1
InChIInChI=1S/C45H59N7O4/c1-30-11-17-38(18-12-30)52-32(3)42-31(2)49-51(44(56)43(42)50-52)22-8-10-39(53)47-21-19-33-13-15-37(16-14-33)48-40(54)9-6-4-5-7-20-46-41(55)29-45-26-34-23-35(27-45)25-36(24-34)28-45/h11-18,34-36H,4-10,19-29H2,1-3H3,(H,46,55)(H,47,53)(H,48,54)
InChIKeyUJTZCEIPVNLSLB-UHFFFAOYSA-N
MW762.01 g/mol
LogP7.26
Rot. Bonds18

About 7-[[2-(1-adamantyl)acetyl]amino]-N-[4-[2-[4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanoylamino]ethyl]phenyl]heptanamide

7-[[2-(1-adamantyl)acetyl]amino]-N-[4-[2-[4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanoylamino]ethyl]phenyl]heptanamide (PubChem CID 166628648) has the molecular formula C45H59N7O4 and a molecular weight of 762.01 g/mol. Its IUPAC name is 7-[[2-(1-adamantyl)acetyl]amino]-N-[4-[2-[4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanoylamino]ethyl]phenyl]heptanamide.

Molecular Properties

Compound Name7-[[2-(1-adamantyl)acetyl]amino]-N-[4-[2-[4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanoylamino]ethyl]phenyl]heptanamide
PubChem CID166628648
Molecular FormulaC45H59N7O4
Molecular Weight762.01 g/mol
Exact Mass761.46
IUPAC Name7-[[2-(1-adamantyl)acetyl]amino]-N-[4-[2-[4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanoylamino]ethyl]phenyl]heptanamide
SMILESCc1ccc(-n2nc3c(=O)n(CCCC(=O)NCCc4ccc(NC(=O)CCCCCCNC(=O)CC56CC7CC(CC(C7)C5)C6)cc4)nc(C)c3c2C)cc1
InChIInChI=1S/C45H59N7O4/c1-30-11-17-38(18-12-30)52-32(3)42-31(2)49-51(44(56)43(42)50-52)22-8-10-39(53)47-21-19-33-13-15-37(16-14-33)48-40(54)9-6-4-5-7-20-46-41(55)29-45-26-34-23-35(27-45)25-36(24-34)28-45/h11-18,34-36H,4-10,19-29H2,1-3H3,(H,46,55)(H,47,53)(H,48,54)
InChIKeyUJTZCEIPVNLSLB-UHFFFAOYSA-N
XLogP7.26
TPSA140.01 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.01
LogP ≤ 57.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-[2-(4-methylsulfanylphenyl)ethyl]butanamide
CID 20919945
4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-(3-ethoxypropyl)butanamide
CID 20919931
N-[(4-chlorophenyl)methyl]-4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanamide
CID 20919907
N-cycloheptyl-4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanamide
CID 20919909
N-(1,3-benzodioxol-5-ylmethyl)-4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanamide
CID 20919917
4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-[(2-ethoxyphenyl)methyl]butanamide
CID 20919942
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]acetamide
CID 20919823
ethyl 4-[3-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanoylamino]benzoate
CID 46279405
N-[2-(2-chlorophenyl)ethyl]-3-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanamide
CID 24789957
4-(4-methyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(2-phenylethyl)butanamide
CID 118576500
2-(1-adamantyl)-N-[4-[2-(dimethylcarbamoylamino)ethyl]phenyl]acetamide
CID 166321688
2-[4-[[2-[[2-(1-adamantyl)acetyl]amino]acetyl]amino]phenyl]-N-methylacetamide
CID 38404079

Frequently Asked Questions

What is the IUPAC name of 7-[[2-(1-adamantyl)acetyl]amino]-N-[4-[2-[4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanoylamino]ethyl]phenyl]heptanamide?
The IUPAC name of 7-[[2-(1-adamantyl)acetyl]amino]-N-[4-[2-[4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanoylamino]ethyl]phenyl]heptanamide (CID 166628648) is 7-[[2-(1-adamantyl)acetyl]amino]-N-[4-[2-[4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanoylamino]ethyl]phenyl]heptanamide.
What is the SMILES notation for 7-[[2-(1-adamantyl)acetyl]amino]-N-[4-[2-[4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanoylamino]ethyl]phenyl]heptanamide?
The canonical SMILES for 7-[[2-(1-adamantyl)acetyl]amino]-N-[4-[2-[4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanoylamino]ethyl]phenyl]heptanamide is Cc1ccc(-n2nc3c(=O)n(CCCC(=O)NCCc4ccc(NC(=O)CCCCCCNC(=O)CC56CC7CC(CC(C7)C5)C6)cc4)nc(C)c3c2C)cc1.
What is the InChIKey of 7-[[2-(1-adamantyl)acetyl]amino]-N-[4-[2-[4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanoylamino]ethyl]phenyl]heptanamide?
The InChIKey is UJTZCEIPVNLSLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H59N7O4/c1-30-11-17-38(18-12-30)52-32(3)42-31(2)49-51(44(56)43(42)50-52)22-8-10-39(53)47-21-19-33-13-15-37(16-14-33)48-40(54)9-6-4-5-7-20-46-41(55)29-45-26-34-23-35(27-45)25-36(24-34)28-45/h11-18,34-36H,4-10,19-29H2,1-3H3,(H,46,55)(H,47,53)(H,48,54).
What are the key properties of 7-[[2-(1-adamantyl)acetyl]amino]-N-[4-[2-[4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanoylamino]ethyl]phenyl]heptanamide?
7-[[2-(1-adamantyl)acetyl]amino]-N-[4-[2-[4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanoylamino]ethyl]phenyl]heptanamide has a molecular weight of 762.01 g/mol, XLogP of 7.26, 18 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2-(1-adamantyl)acetyl]amino]-N-[4-[2-[4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanoylamino]ethyl]phenyl]heptanamide is sourced from PubChem (CID 166628648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).