5-[3-(methoxymethyl)piperidin-1-yl]-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide;hydrochloride

C26H33ClN4O3 — CID 23449738

IUPAC5-[3-(methoxymethyl)piperidin-1-yl]-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide;hydrochloride
SMILESCOCC1CCCN(CCCCC(=O)Nc2cccc(-c3n[nH]c(=O)c4ccccc34)c2)C1.Cl
InChIInChI=1S/C26H32N4O3.ClH/c1-33-18-19-8-7-15-30(17-19)14-5-4-13-24(31)27-21-10-6-9-20(16-21)25-22-11-2-3-12-23(22)26(32)29-28-25;/h2-3,6,9-12,16,19H,4-5,7-8,13-15,17-18H2,1H3,(H,27,31)(H,29,32);1H
InChIKeyKSCBPJBCLYPSIB-UHFFFAOYSA-N
MW485.03 g/mol
LogP4.48
Rot. Bonds9

About 5-[3-(methoxymethyl)piperidin-1-yl]-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide;hydrochloride

5-[3-(methoxymethyl)piperidin-1-yl]-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide;hydrochloride (PubChem CID 23449738) has the molecular formula C26H33ClN4O3 and a molecular weight of 485.03 g/mol. Its IUPAC name is 5-[3-(methoxymethyl)piperidin-1-yl]-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide;hydrochloride.

Molecular Properties

Compound Name5-[3-(methoxymethyl)piperidin-1-yl]-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide;hydrochloride
PubChem CID23449738
Molecular FormulaC26H33ClN4O3
Molecular Weight485.03 g/mol
Exact Mass484.22
IUPAC Name5-[3-(methoxymethyl)piperidin-1-yl]-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide;hydrochloride
SMILESCOCC1CCCN(CCCCC(=O)Nc2cccc(-c3n[nH]c(=O)c4ccccc34)c2)C1.Cl
InChIInChI=1S/C26H32N4O3.ClH/c1-33-18-19-8-7-15-30(17-19)14-5-4-13-24(31)27-21-10-6-9-20(16-21)25-22-11-2-3-12-23(22)26(32)29-28-25;/h2-3,6,9-12,16,19H,4-5,7-8,13-15,17-18H2,1H3,(H,27,31)(H,29,32);1H
InChIKeyKSCBPJBCLYPSIB-UHFFFAOYSA-N
XLogP4.48
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.03
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-thiomorpholin-4-ylpentanamide
CID 23449742
4-(3-methoxypiperidin-1-yl)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]butane-1-sulfonamide;hydrochloride
CID 23449490
5-[2-methoxyethyl(methyl)amino]-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide;hydrochloride
CID 23449543
4-(3-methoxypiperidin-1-yl)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]butane-1-sulfonamide
CID 23449442
7-amino-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]heptanamide
CID 23449614
4-(dimethylamino)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]butanamide
CID 23449483
5-(tert-butylamino)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide;hydrochloride
CID 23449435
5-[ethyl(methyl)amino]-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide;hydrochloride
CID 23449430
N-[3-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]-6-pyrrolidin-1-ylhexanamide
CID 10150883
4-cyano-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]butanamide
CID 23449518
5-(2-methylprop-2-enylamino)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide;hydrochloride
CID 23449725
5-[methyl(2-methylpropyl)amino]-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide;hydrochloride
CID 23449597

Frequently Asked Questions

What is the IUPAC name of 5-[3-(methoxymethyl)piperidin-1-yl]-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide;hydrochloride?
The IUPAC name of 5-[3-(methoxymethyl)piperidin-1-yl]-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide;hydrochloride (CID 23449738) is 5-[3-(methoxymethyl)piperidin-1-yl]-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide;hydrochloride.
What is the SMILES notation for 5-[3-(methoxymethyl)piperidin-1-yl]-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide;hydrochloride?
The canonical SMILES for 5-[3-(methoxymethyl)piperidin-1-yl]-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide;hydrochloride is COCC1CCCN(CCCCC(=O)Nc2cccc(-c3n[nH]c(=O)c4ccccc34)c2)C1.Cl.
What is the InChIKey of 5-[3-(methoxymethyl)piperidin-1-yl]-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide;hydrochloride?
The InChIKey is KSCBPJBCLYPSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O3.ClH/c1-33-18-19-8-7-15-30(17-19)14-5-4-13-24(31)27-21-10-6-9-20(16-21)25-22-11-2-3-12-23(22)26(32)29-28-25;/h2-3,6,9-12,16,19H,4-5,7-8,13-15,17-18H2,1H3,(H,27,31)(H,29,32);1H.
What are the key properties of 5-[3-(methoxymethyl)piperidin-1-yl]-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide;hydrochloride?
5-[3-(methoxymethyl)piperidin-1-yl]-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide;hydrochloride has a molecular weight of 485.03 g/mol, XLogP of 4.48, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(methoxymethyl)piperidin-1-yl]-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide;hydrochloride is sourced from PubChem (CID 23449738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).