4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-2-pentylphthalazin-1-one;hydrochloride

C20H29ClN4O2 — CID 120810332

IUPAC4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-2-pentylphthalazin-1-one;hydrochloride
SMILESCCCCCn1nc(C(=O)N2CCC(C)(CN)C2)c2ccccc2c1=O.Cl
InChIInChI=1S/C20H28N4O2.ClH/c1-3-4-7-11-24-18(25)16-9-6-5-8-15(16)17(22-24)19(26)23-12-10-20(2,13-21)14-23;/h5-6,8-9H,3-4,7,10-14,21H2,1-2H3;1H
InChIKeyHWFGPWRVPVQIIN-UHFFFAOYSA-N
MW392.93 g/mol
LogP2.82
Rot. Bonds6

About 4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-2-pentylphthalazin-1-one;hydrochloride

4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-2-pentylphthalazin-1-one;hydrochloride (PubChem CID 120810332) has the molecular formula C20H29ClN4O2 and a molecular weight of 392.93 g/mol. Its IUPAC name is 4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-2-pentylphthalazin-1-one;hydrochloride.

Molecular Properties

Compound Name4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-2-pentylphthalazin-1-one;hydrochloride
PubChem CID120810332
Molecular FormulaC20H29ClN4O2
Molecular Weight392.93 g/mol
Exact Mass392.20
IUPAC Name4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-2-pentylphthalazin-1-one;hydrochloride
SMILESCCCCCn1nc(C(=O)N2CCC(C)(CN)C2)c2ccccc2c1=O.Cl
InChIInChI=1S/C20H28N4O2.ClH/c1-3-4-7-11-24-18(25)16-9-6-5-8-15(16)17(22-24)19(26)23-12-10-20(2,13-21)14-23;/h5-6,8-9H,3-4,7,10-14,21H2,1-2H3;1H
InChIKeyHWFGPWRVPVQIIN-UHFFFAOYSA-N
XLogP2.82
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.93
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-2-benzylphthalazin-1-one
CID 120809545
1-(3-butyl-4-oxophthalazine-1-carbonyl)-4-phenylpiperidine-4-carboxylic acid
CID 45433460
2-butyl-4-(4-methylpiperazine-1-carbonyl)phthalazin-1-one
CID 9452362
4-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-2-pentylphthalazin-1-one
CID 17420770
4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-pentylphthalazin-1-one;hydrochloride
CID 120656192
4-[3-(1-aminoethyl)piperidine-1-carbonyl]-2-pentylphthalazin-1-one
CID 119592753
N-[1-(aminomethyl)cyclopentyl]-4-oxo-3-pentylphthalazine-1-carboxamide
CID 119564885
2-hexyl-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phthalazin-1-one
CID 7928690
4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]-2-pentylphthalazin-1-one
CID 56544691
2-butyl-4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]phthalazin-1-one
CID 17428260
N-[1-(4-oxo-3-pentylphthalazine-1-carbonyl)piperidin-4-yl]methanesulfonamide
CID 55478167
4-[4-(2-morpholin-4-ylacetyl)piperazine-1-carbonyl]-2-pentylphthalazin-1-one
CID 55496276

Frequently Asked Questions

What is the IUPAC name of 4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-2-pentylphthalazin-1-one;hydrochloride?
The IUPAC name of 4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-2-pentylphthalazin-1-one;hydrochloride (CID 120810332) is 4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-2-pentylphthalazin-1-one;hydrochloride.
What is the SMILES notation for 4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-2-pentylphthalazin-1-one;hydrochloride?
The canonical SMILES for 4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-2-pentylphthalazin-1-one;hydrochloride is CCCCCn1nc(C(=O)N2CCC(C)(CN)C2)c2ccccc2c1=O.Cl.
What is the InChIKey of 4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-2-pentylphthalazin-1-one;hydrochloride?
The InChIKey is HWFGPWRVPVQIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2.ClH/c1-3-4-7-11-24-18(25)16-9-6-5-8-15(16)17(22-24)19(26)23-12-10-20(2,13-21)14-23;/h5-6,8-9H,3-4,7,10-14,21H2,1-2H3;1H.
What are the key properties of 4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-2-pentylphthalazin-1-one;hydrochloride?
4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-2-pentylphthalazin-1-one;hydrochloride has a molecular weight of 392.93 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-2-pentylphthalazin-1-one;hydrochloride is sourced from PubChem (CID 120810332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).