N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-4-oxo-3-phenylphthalazine-1-carboxamide

C24H29N4O2+ — CID 9472874

IUPACN-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-4-oxo-3-phenylphthalazine-1-carboxamide
SMILESC[C@H]1CCCC[NH+]1CCCNC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C24H28N4O2/c1-18-10-7-8-16-27(18)17-9-15-25-23(29)22-20-13-5-6-14-21(20)24(30)28(26-22)19-11-3-2-4-12-19/h2-6,11-14,18H,7-10,15-17H2,1H3,(H,25,29)/p+1/t18-/m0/s1
InChIKeyCARJRWRWDCEWRQ-SFHVURJKSA-O
MW405.52 g/mol
LogP1.96
Rot. Bonds6

About N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-4-oxo-3-phenylphthalazine-1-carboxamide

N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-4-oxo-3-phenylphthalazine-1-carboxamide (PubChem CID 9472874) has the molecular formula C24H29N4O2+ and a molecular weight of 405.52 g/mol. Its IUPAC name is N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-4-oxo-3-phenylphthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-4-oxo-3-phenylphthalazine-1-carboxamide
PubChem CID9472874
Molecular FormulaC24H29N4O2+
Molecular Weight405.52 g/mol
Exact Mass405.23
IUPAC NameN-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-4-oxo-3-phenylphthalazine-1-carboxamide
SMILESC[C@H]1CCCC[NH+]1CCCNC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C24H28N4O2/c1-18-10-7-8-16-27(18)17-9-15-25-23(29)22-20-13-5-6-14-21(20)24(30)28(26-22)19-11-3-2-4-12-19/h2-6,11-14,18H,7-10,15-17H2,1H3,(H,25,29)/p+1/t18-/m0/s1
InChIKeyCARJRWRWDCEWRQ-SFHVURJKSA-O
XLogP1.96
TPSA68.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-4-oxo-3-phenylphthalazine-1-carboxamide?
The IUPAC name of N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-4-oxo-3-phenylphthalazine-1-carboxamide (CID 9472874) is N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-4-oxo-3-phenylphthalazine-1-carboxamide.
What is the SMILES notation for N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-4-oxo-3-phenylphthalazine-1-carboxamide?
The canonical SMILES for N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-4-oxo-3-phenylphthalazine-1-carboxamide is C[C@H]1CCCC[NH+]1CCCNC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12.
What is the InChIKey of N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-4-oxo-3-phenylphthalazine-1-carboxamide?
The InChIKey is CARJRWRWDCEWRQ-SFHVURJKSA-O. The full InChI is InChI=1S/C24H28N4O2/c1-18-10-7-8-16-27(18)17-9-15-25-23(29)22-20-13-5-6-14-21(20)24(30)28(26-22)19-11-3-2-4-12-19/h2-6,11-14,18H,7-10,15-17H2,1H3,(H,25,29)/p+1/t18-/m0/s1.
What are the key properties of N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-4-oxo-3-phenylphthalazine-1-carboxamide?
N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-4-oxo-3-phenylphthalazine-1-carboxamide has a molecular weight of 405.52 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-4-oxo-3-phenylphthalazine-1-carboxamide is sourced from PubChem (CID 9472874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).