5-(1-adamantylimino)-3,3-dimethyl-4-(4-methylpiperazin-1-yl)-1-phenylpyrrolidin-2-one

C27H38N4O — CID 46289250

IUPAC5-(1-adamantylimino)-3,3-dimethyl-4-(4-methylpiperazin-1-yl)-1-phenylpyrrolidin-2-one
SMILESCN1CCN(C2/C(=N/C34CC5CC(CC(C5)C3)C4)N(c3ccccc3)C(=O)C2(C)C)CC1
InChIInChI=1S/C27H38N4O/c1-26(2)23(30-11-9-29(3)10-12-30)24(31(25(26)32)22-7-5-4-6-8-22)28-27-16-19-13-20(17-27)15-21(14-19)18-27/h4-8,19-21,23H,9-18H2,1-3H3/b28-24-
InChIKeyOEZKJDVBZYXMIP-COOPMVRXSA-N
MW434.63 g/mol
LogP4.04
Rot. Bonds3

About 5-(1-adamantylimino)-3,3-dimethyl-4-(4-methylpiperazin-1-yl)-1-phenylpyrrolidin-2-one

5-(1-adamantylimino)-3,3-dimethyl-4-(4-methylpiperazin-1-yl)-1-phenylpyrrolidin-2-one (PubChem CID 46289250) has the molecular formula C27H38N4O and a molecular weight of 434.63 g/mol. Its IUPAC name is 5-(1-adamantylimino)-3,3-dimethyl-4-(4-methylpiperazin-1-yl)-1-phenylpyrrolidin-2-one.

Molecular Properties

Compound Name5-(1-adamantylimino)-3,3-dimethyl-4-(4-methylpiperazin-1-yl)-1-phenylpyrrolidin-2-one
PubChem CID46289250
Molecular FormulaC27H38N4O
Molecular Weight434.63 g/mol
Exact Mass434.30
IUPAC Name5-(1-adamantylimino)-3,3-dimethyl-4-(4-methylpiperazin-1-yl)-1-phenylpyrrolidin-2-one
SMILESCN1CCN(C2/C(=N/C34CC5CC(CC(C5)C3)C4)N(c3ccccc3)C(=O)C2(C)C)CC1
InChIInChI=1S/C27H38N4O/c1-26(2)23(30-11-9-29(3)10-12-30)24(31(25(26)32)22-7-5-4-6-8-22)28-27-16-19-13-20(17-27)15-21(14-19)18-27/h4-8,19-21,23H,9-18H2,1-3H3/b28-24-
InChIKeyOEZKJDVBZYXMIP-COOPMVRXSA-N
XLogP4.04
TPSA39.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.63
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(1-adamantylimino)-3,3-dimethyl-4-(4-methylpiperazin-1-yl)-1-phenylpyrrolidin-2-one?
The IUPAC name of 5-(1-adamantylimino)-3,3-dimethyl-4-(4-methylpiperazin-1-yl)-1-phenylpyrrolidin-2-one (CID 46289250) is 5-(1-adamantylimino)-3,3-dimethyl-4-(4-methylpiperazin-1-yl)-1-phenylpyrrolidin-2-one.
What is the SMILES notation for 5-(1-adamantylimino)-3,3-dimethyl-4-(4-methylpiperazin-1-yl)-1-phenylpyrrolidin-2-one?
The canonical SMILES for 5-(1-adamantylimino)-3,3-dimethyl-4-(4-methylpiperazin-1-yl)-1-phenylpyrrolidin-2-one is CN1CCN(C2/C(=N/C34CC5CC(CC(C5)C3)C4)N(c3ccccc3)C(=O)C2(C)C)CC1.
What is the InChIKey of 5-(1-adamantylimino)-3,3-dimethyl-4-(4-methylpiperazin-1-yl)-1-phenylpyrrolidin-2-one?
The InChIKey is OEZKJDVBZYXMIP-COOPMVRXSA-N. The full InChI is InChI=1S/C27H38N4O/c1-26(2)23(30-11-9-29(3)10-12-30)24(31(25(26)32)22-7-5-4-6-8-22)28-27-16-19-13-20(17-27)15-21(14-19)18-27/h4-8,19-21,23H,9-18H2,1-3H3/b28-24-.
What are the key properties of 5-(1-adamantylimino)-3,3-dimethyl-4-(4-methylpiperazin-1-yl)-1-phenylpyrrolidin-2-one?
5-(1-adamantylimino)-3,3-dimethyl-4-(4-methylpiperazin-1-yl)-1-phenylpyrrolidin-2-one has a molecular weight of 434.63 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-adamantylimino)-3,3-dimethyl-4-(4-methylpiperazin-1-yl)-1-phenylpyrrolidin-2-one is sourced from PubChem (CID 46289250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).