N-(1-adamantylmethyl)-4-oxo-3-pentylphthalazine-1-carboxamide

C25H33N3O2 — CID 7921273

IUPACN-(1-adamantylmethyl)-4-oxo-3-pentylphthalazine-1-carboxamide
SMILESCCCCCn1nc(C(=O)NCC23CC4CC(CC(C4)C2)C3)c2ccccc2c1=O
InChIInChI=1S/C25H33N3O2/c1-2-3-6-9-28-24(30)21-8-5-4-7-20(21)22(27-28)23(29)26-16-25-13-17-10-18(14-25)12-19(11-17)15-25/h4-5,7-8,17-19H,2-3,6,9-16H2,1H3,(H,26,29)
InChIKeyIHRHBTSWTDRRFK-UHFFFAOYSA-N
MW407.56 g/mol
LogP4.53
Rot. Bonds7

About N-(1-adamantylmethyl)-4-oxo-3-pentylphthalazine-1-carboxamide

N-(1-adamantylmethyl)-4-oxo-3-pentylphthalazine-1-carboxamide (PubChem CID 7921273) has the molecular formula C25H33N3O2 and a molecular weight of 407.56 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-4-oxo-3-pentylphthalazine-1-carboxamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-4-oxo-3-pentylphthalazine-1-carboxamide
PubChem CID7921273
Molecular FormulaC25H33N3O2
Molecular Weight407.56 g/mol
Exact Mass407.26
IUPAC NameN-(1-adamantylmethyl)-4-oxo-3-pentylphthalazine-1-carboxamide
SMILESCCCCCn1nc(C(=O)NCC23CC4CC(CC(C4)C2)C3)c2ccccc2c1=O
InChIInChI=1S/C25H33N3O2/c1-2-3-6-9-28-24(30)21-8-5-4-7-20(21)22(27-28)23(29)26-16-25-13-17-10-18(14-25)12-19(11-17)15-25/h4-5,7-8,17-19H,2-3,6,9-16H2,1H3,(H,26,29)
InChIKeyIHRHBTSWTDRRFK-UHFFFAOYSA-N
XLogP4.53
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(1-adamantylmethyl)-4-oxo-3-pentylphthalazine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-amino-2-ethylbutyl)-4-oxo-3-pentylphthalazine-1-carboxamide
CID 119639720
N-(3-aminopropyl)-4-oxo-3-pentylphthalazine-1-carboxamide
CID 119404869
N-(2-amino-2-ethylbutyl)-4-oxo-3-pentylphthalazine-1-carboxamide;hydrochloride
CID 119639719
N'-butanoyl-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 24540583
3-butyl-4-oxo-N-pentan-3-ylphthalazine-1-carboxamide
CID 2107725
N,N-dimethyl-4-oxo-3-pentylphthalazine-1-carboxamide
CID 46652418
4-oxo-3-pentyl-N-(pyrrolidin-2-ylmethyl)phthalazine-1-carboxamide;hydrochloride
CID 119509836
N-[3-(dimethylamino)-3-oxopropyl]-4-oxo-3-pentylphthalazine-1-carboxamide
CID 55737255
N-[1-(aminomethyl)cyclopentyl]-4-oxo-3-pentylphthalazine-1-carboxamide
CID 119564885
2-[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]propanoic acid
CID 119349081
4-oxo-3-pentyl-N'-(thiophene-3-carbonyl)phthalazine-1-carbohydrazide
CID 27679074
1-[(4-methylphenyl)methyl]-3-[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]urea
CID 25493215

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-4-oxo-3-pentylphthalazine-1-carboxamide?
The IUPAC name of N-(1-adamantylmethyl)-4-oxo-3-pentylphthalazine-1-carboxamide (CID 7921273) is N-(1-adamantylmethyl)-4-oxo-3-pentylphthalazine-1-carboxamide.
What is the SMILES notation for N-(1-adamantylmethyl)-4-oxo-3-pentylphthalazine-1-carboxamide?
The canonical SMILES for N-(1-adamantylmethyl)-4-oxo-3-pentylphthalazine-1-carboxamide is CCCCCn1nc(C(=O)NCC23CC4CC(CC(C4)C2)C3)c2ccccc2c1=O.
What is the InChIKey of N-(1-adamantylmethyl)-4-oxo-3-pentylphthalazine-1-carboxamide?
The InChIKey is IHRHBTSWTDRRFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O2/c1-2-3-6-9-28-24(30)21-8-5-4-7-20(21)22(27-28)23(29)26-16-25-13-17-10-18(14-25)12-19(11-17)15-25/h4-5,7-8,17-19H,2-3,6,9-16H2,1H3,(H,26,29).
What are the key properties of N-(1-adamantylmethyl)-4-oxo-3-pentylphthalazine-1-carboxamide?
N-(1-adamantylmethyl)-4-oxo-3-pentylphthalazine-1-carboxamide has a molecular weight of 407.56 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-4-oxo-3-pentylphthalazine-1-carboxamide is sourced from PubChem (CID 7921273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).