4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-pentylphthalazin-1-one;hydrochloride

C20H27ClN4O2 — CID 120656192

IUPAC4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-pentylphthalazin-1-one;hydrochloride
SMILESCCCCCn1nc(C(=O)N2C[C@H]3CNC[C@H]3C2)c2ccccc2c1=O.Cl
InChIInChI=1S/C20H26N4O2.ClH/c1-2-3-6-9-24-19(25)17-8-5-4-7-16(17)18(22-24)20(26)23-12-14-10-21-11-15(14)13-23;/h4-5,7-8,14-15,21H,2-3,6,9-13H2,1H3;1H/t14-,15+;
InChIKeyAAVUKFJCHMAXEG-KBGJBQQCSA-N
MW390.92 g/mol
LogP2.30
Rot. Bonds5

About 4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-pentylphthalazin-1-one;hydrochloride

4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-pentylphthalazin-1-one;hydrochloride (PubChem CID 120656192) has the molecular formula C20H27ClN4O2 and a molecular weight of 390.92 g/mol. Its IUPAC name is 4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-pentylphthalazin-1-one;hydrochloride.

Molecular Properties

Compound Name4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-pentylphthalazin-1-one;hydrochloride
PubChem CID120656192
Molecular FormulaC20H27ClN4O2
Molecular Weight390.92 g/mol
Exact Mass390.18
IUPAC Name4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-pentylphthalazin-1-one;hydrochloride
SMILESCCCCCn1nc(C(=O)N2C[C@H]3CNC[C@H]3C2)c2ccccc2c1=O.Cl
InChIInChI=1S/C20H26N4O2.ClH/c1-2-3-6-9-24-19(25)17-8-5-4-7-16(17)18(22-24)20(26)23-12-14-10-21-11-15(14)13-23;/h4-5,7-8,14-15,21H,2-3,6,9-13H2,1H3;1H/t14-,15+;
InChIKeyAAVUKFJCHMAXEG-KBGJBQQCSA-N
XLogP2.30
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.92
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-pentylphthalazin-1-one;hydrochloride with MolForge

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Related Compounds

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-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]-2-propylphthalazin-1-one
CID 2594981
N,N-dimethyl-4-oxo-3-pentylphthalazine-1-carboxamide
CID 46652418
4-[3-(1-aminoethyl)piperidine-1-carbonyl]-2-pentylphthalazin-1-one
CID 119592753
2-hexyl-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phthalazin-1-one
CID 7928690
N-[1-(4-oxo-3-pentylphthalazine-1-carbonyl)piperidin-4-yl]methanesulfonamide
CID 55478167
4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-2-pentylphthalazin-1-one;hydrochloride
CID 120810332
4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]-2-pentylphthalazin-1-one
CID 56544691
N-cyclopropyl-N-(4-methylcyclohexyl)-4-oxo-3-pentylphthalazine-1-carboxamide
CID 55594846
4-oxo-3-pentyl-N-(pyrrolidin-2-ylmethyl)phthalazine-1-carboxamide;hydrochloride
CID 119509836
4-[(3R)-3-methylpiperidine-1-carbonyl]-2-propylphthalazin-1-one
CID 2108113

Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-pentylphthalazin-1-one;hydrochloride?
The IUPAC name of 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) is 4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-pentylphthalazin-1-one;hydrochloride.
What is the SMILES notation for 4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-pentylphthalazin-1-one;hydrochloride?
The canonical SMILES for 4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-pentylphthalazin-1-one;hydrochloride is CCCCCn1nc(C(=O)N2C[C@H]3CNC[C@H]3C2)c2ccccc2c1=O.Cl.
What is the InChIKey of 4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-pentylphthalazin-1-one;hydrochloride?
The InChIKey is AAVUKFJCHMAXEG-KBGJBQQCSA-N. The full InChI is InChI=1S/C20H26N4O2.ClH/c1-2-3-6-9-24-19(25)17-8-5-4-7-16(17)18(22-24)20(26)23-12-14-10-21-11-15(14)13-23;/h4-5,7-8,14-15,21H,2-3,6,9-13H2,1H3;1H/t14-,15+;.
What are the key properties of 4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-pentylphthalazin-1-one;hydrochloride?
4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-pentylphthalazin-1-one;hydrochloride has a molecular weight of 390.92 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-pentylphthalazin-1-one;hydrochloride is sourced from PubChem (CID 120656192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).