4-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]-N-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)butanamide

C31H35N3O3 — CID 14183202

IUPAC4-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]-N-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)butanamide
SMILESCOc1ccc(N2CCN(CCCC(=O)NC3c4ccccc4C=Cc4ccccc43)CC2)cc1OC
InChIInChI=1S/C31H35N3O3/c1-36-28-16-15-25(22-29(28)37-2)34-20-18-33(19-21-34)17-7-12-30(35)32-31-26-10-5-3-8-23(26)13-14-24-9-4-6-11-27(24)31/h3-6,8-11,13-16,22,31H,7,12,17-21H2,1-2H3,(H,32,35)
InChIKeyPTPNGCDPSAZSBS-UHFFFAOYSA-N
MW497.64 g/mol
LogP5.00
Rot. Bonds8

About 4-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]-N-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)butanamide

4-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]-N-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)butanamide (PubChem CID 14183202) has the molecular formula C31H35N3O3 and a molecular weight of 497.64 g/mol. Its IUPAC name is 4-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]-N-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)butanamide.

Molecular Properties

Compound Name4-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]-N-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)butanamide
PubChem CID14183202
Molecular FormulaC31H35N3O3
Molecular Weight497.64 g/mol
Exact Mass497.27
IUPAC Name4-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]-N-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)butanamide
SMILESCOc1ccc(N2CCN(CCCC(=O)NC3c4ccccc4C=Cc4ccccc43)CC2)cc1OC
InChIInChI=1S/C31H35N3O3/c1-36-28-16-15-25(22-29(28)37-2)34-20-18-33(19-21-34)17-7-12-30(35)32-31-26-10-5-3-8-23(26)13-14-24-9-4-6-11-27(24)31/h3-6,8-11,13-16,22,31H,7,12,17-21H2,1-2H3,(H,32,35)
InChIKeyPTPNGCDPSAZSBS-UHFFFAOYSA-N
XLogP5.00
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.64
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 4-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]-N-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)butanamide 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-(3,4-dimethoxyphenyl)piperazin-1-yl]-N-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)butanamide?
The IUPAC name of 4-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]-N-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)butanamide (CID 14183202) is 4-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]-N-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)butanamide.
What is the SMILES notation for 4-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]-N-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)butanamide?
The canonical SMILES for 4-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]-N-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)butanamide is COc1ccc(N2CCN(CCCC(=O)NC3c4ccccc4C=Cc4ccccc43)CC2)cc1OC.
What is the InChIKey of 4-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]-N-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)butanamide?
The InChIKey is PTPNGCDPSAZSBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O3/c1-36-28-16-15-25(22-29(28)37-2)34-20-18-33(19-21-34)17-7-12-30(35)32-31-26-10-5-3-8-23(26)13-14-24-9-4-6-11-27(24)31/h3-6,8-11,13-16,22,31H,7,12,17-21H2,1-2H3,(H,32,35).
What are the key properties of 4-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]-N-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)butanamide?
4-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]-N-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)butanamide has a molecular weight of 497.64 g/mol, XLogP of 5.00, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]-N-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)butanamide is sourced from PubChem (CID 14183202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).