4-[4-(8-aminooct-1-ynyl)phenyl]-1-(2,6-dimethylidenepiperidin-3-yl)pyrrolidin-2-one

C25H33N3O — CID 170105973

IUPAC4-[4-(8-aminooct-1-ynyl)phenyl]-1-(2,6-dimethylidenepiperidin-3-yl)pyrrolidin-2-one
SMILESC=C1CCC(N2CC(c3ccc(C#CCCCCCCN)cc3)CC2=O)C(=C)N1
InChIInChI=1S/C25H33N3O/c1-19-10-15-24(20(2)27-19)28-18-23(17-25(28)29)22-13-11-21(12-14-22)9-7-5-3-4-6-8-16-26/h11-14,23-24,27H,1-6,8,10,15-18,26H2
InChIKeyNLOCTXGNZKADPW-UHFFFAOYSA-N
MW391.56 g/mol
LogP4.04
Rot. Bonds7

About 4-[4-(8-aminooct-1-ynyl)phenyl]-1-(2,6-dimethylidenepiperidin-3-yl)pyrrolidin-2-one

4-[4-(8-aminooct-1-ynyl)phenyl]-1-(2,6-dimethylidenepiperidin-3-yl)pyrrolidin-2-one (PubChem CID 170105973) has the molecular formula C25H33N3O and a molecular weight of 391.56 g/mol. Its IUPAC name is 4-[4-(8-aminooct-1-ynyl)phenyl]-1-(2,6-dimethylidenepiperidin-3-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-[4-(8-aminooct-1-ynyl)phenyl]-1-(2,6-dimethylidenepiperidin-3-yl)pyrrolidin-2-one
PubChem CID170105973
Molecular FormulaC25H33N3O
Molecular Weight391.56 g/mol
Exact Mass391.26
IUPAC Name4-[4-(8-aminooct-1-ynyl)phenyl]-1-(2,6-dimethylidenepiperidin-3-yl)pyrrolidin-2-one
SMILESC=C1CCC(N2CC(c3ccc(C#CCCCCCCN)cc3)CC2=O)C(=C)N1
InChIInChI=1S/C25H33N3O/c1-19-10-15-24(20(2)27-19)28-18-23(17-25(28)29)22-13-11-21(12-14-22)9-7-5-3-4-6-8-16-26/h11-14,23-24,27H,1-6,8,10,15-18,26H2
InChIKeyNLOCTXGNZKADPW-UHFFFAOYSA-N
XLogP4.04
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.56
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[4-(8-aminooct-1-ynyl)phenyl]-1-(2,6-dimethylidenepiperidin-3-yl)pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-(8-aminooct-1-ynyl)phenyl]-1-(2,6-dimethylidenepiperidin-3-yl)pyrrolidin-2-one?
The IUPAC name of 4-[4-(8-aminooct-1-ynyl)phenyl]-1-(2,6-dimethylidenepiperidin-3-yl)pyrrolidin-2-one (CID 170105973) is 4-[4-(8-aminooct-1-ynyl)phenyl]-1-(2,6-dimethylidenepiperidin-3-yl)pyrrolidin-2-one.
What is the SMILES notation for 4-[4-(8-aminooct-1-ynyl)phenyl]-1-(2,6-dimethylidenepiperidin-3-yl)pyrrolidin-2-one?
The canonical SMILES for 4-[4-(8-aminooct-1-ynyl)phenyl]-1-(2,6-dimethylidenepiperidin-3-yl)pyrrolidin-2-one is C=C1CCC(N2CC(c3ccc(C#CCCCCCCN)cc3)CC2=O)C(=C)N1.
What is the InChIKey of 4-[4-(8-aminooct-1-ynyl)phenyl]-1-(2,6-dimethylidenepiperidin-3-yl)pyrrolidin-2-one?
The InChIKey is NLOCTXGNZKADPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O/c1-19-10-15-24(20(2)27-19)28-18-23(17-25(28)29)22-13-11-21(12-14-22)9-7-5-3-4-6-8-16-26/h11-14,23-24,27H,1-6,8,10,15-18,26H2.
What are the key properties of 4-[4-(8-aminooct-1-ynyl)phenyl]-1-(2,6-dimethylidenepiperidin-3-yl)pyrrolidin-2-one?
4-[4-(8-aminooct-1-ynyl)phenyl]-1-(2,6-dimethylidenepiperidin-3-yl)pyrrolidin-2-one has a molecular weight of 391.56 g/mol, XLogP of 4.04, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(8-aminooct-1-ynyl)phenyl]-1-(2,6-dimethylidenepiperidin-3-yl)pyrrolidin-2-one is sourced from PubChem (CID 170105973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).