4-oxo-3-pentyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]phthalazine-1-carboxamide

C25H33N7O2 — CID 46545559

IUPAC4-oxo-3-pentyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]phthalazine-1-carboxamide
SMILESCCCCCn1nc(C(=O)NCCCN2CCN(c3ncccn3)CC2)c2ccccc2c1=O
InChIInChI=1S/C25H33N7O2/c1-2-3-6-15-32-24(34)21-10-5-4-9-20(21)22(29-32)23(33)26-13-8-14-30-16-18-31(19-17-30)25-27-11-7-12-28-25/h4-5,7,9-12H,2-3,6,8,13-19H2,1H3,(H,26,33)
InChIKeyCFYANFJVXLHOLP-UHFFFAOYSA-N
MW463.59 g/mol
LogP2.32
Rot. Bonds10

About 4-oxo-3-pentyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]phthalazine-1-carboxamide

4-oxo-3-pentyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]phthalazine-1-carboxamide (PubChem CID 46545559) has the molecular formula C25H33N7O2 and a molecular weight of 463.59 g/mol. Its IUPAC name is 4-oxo-3-pentyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]phthalazine-1-carboxamide.

Molecular Properties

Compound Name4-oxo-3-pentyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]phthalazine-1-carboxamide
PubChem CID46545559
Molecular FormulaC25H33N7O2
Molecular Weight463.59 g/mol
Exact Mass463.27
IUPAC Name4-oxo-3-pentyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]phthalazine-1-carboxamide
SMILESCCCCCn1nc(C(=O)NCCCN2CCN(c3ncccn3)CC2)c2ccccc2c1=O
InChIInChI=1S/C25H33N7O2/c1-2-3-6-15-32-24(34)21-10-5-4-9-20(21)22(29-32)23(33)26-13-8-14-30-16-18-31(19-17-30)25-27-11-7-12-28-25/h4-5,7,9-12H,2-3,6,8,13-19H2,1H3,(H,26,33)
InChIKeyCFYANFJVXLHOLP-UHFFFAOYSA-N
XLogP2.32
TPSA96.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.59
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-hexyl-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phthalazin-1-one
CID 7928690
N-(3-aminopropyl)-4-oxo-3-pentylphthalazine-1-carboxamide
CID 119404869
N-(3-imidazol-1-ylpropyl)-4-oxo-3-pentylphthalazine-1-carboxamide
CID 9460938
N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]naphthalene-1-carboxamide
CID 31413484
N-[3-(dimethylamino)-3-oxopropyl]-4-oxo-3-pentylphthalazine-1-carboxamide
CID 55737255
N-(2-amino-2-ethylbutyl)-4-oxo-3-pentylphthalazine-1-carboxamide
CID 119639720
4-oxo-3-pentyl-N-[3-(1-phenylethoxy)propyl]phthalazine-1-carboxamide
CID 55483560
N-(2-amino-2-ethylbutyl)-4-oxo-3-pentylphthalazine-1-carboxamide;hydrochloride
CID 119639719
N-(2-hydroxyethyl)-4-oxo-3-propylphthalazine-1-carboxamide
CID 2110499
4-tert-butyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide
CID 39539439
3-benzyl-N-[3-(4-methylpiperidin-1-yl)propyl]-4-oxophthalazine-1-carboxamide
CID 9051599
N'-butanoyl-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 24540583

Frequently Asked Questions

What is the IUPAC name of 4-oxo-3-pentyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]phthalazine-1-carboxamide?
The IUPAC name of 4-oxo-3-pentyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]phthalazine-1-carboxamide (CID 46545559) is 4-oxo-3-pentyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]phthalazine-1-carboxamide.
What is the SMILES notation for 4-oxo-3-pentyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]phthalazine-1-carboxamide?
The canonical SMILES for 4-oxo-3-pentyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]phthalazine-1-carboxamide is CCCCCn1nc(C(=O)NCCCN2CCN(c3ncccn3)CC2)c2ccccc2c1=O.
What is the InChIKey of 4-oxo-3-pentyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]phthalazine-1-carboxamide?
The InChIKey is CFYANFJVXLHOLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N7O2/c1-2-3-6-15-32-24(34)21-10-5-4-9-20(21)22(29-32)23(33)26-13-8-14-30-16-18-31(19-17-30)25-27-11-7-12-28-25/h4-5,7,9-12H,2-3,6,8,13-19H2,1H3,(H,26,33).
What are the key properties of 4-oxo-3-pentyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]phthalazine-1-carboxamide?
4-oxo-3-pentyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]phthalazine-1-carboxamide has a molecular weight of 463.59 g/mol, XLogP of 2.32, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-3-pentyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]phthalazine-1-carboxamide is sourced from PubChem (CID 46545559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).