N-methyl-4-[4-[4-(4-methylpiperidin-1-yl)butyl]-2,4a,5,8,9,9a-hexahydro-1H-benzo[7]annulen-7-yl]pent-4-en-2-imine

C27H44N2 — CID 170213848

IUPACN-methyl-4-[4-[4-(4-methylpiperidin-1-yl)butyl]-2,4a,5,8,9,9a-hexahydro-1H-benzo[7]annulen-7-yl]pent-4-en-2-imine
SMILESC=C(C/C(C)=N/C)C1=CCC2C(CCCCN3CCC(C)CC3)=CCCC2CC1
InChIInChI=1S/C27H44N2/c1-21-15-18-29(19-16-21)17-6-5-8-25-9-7-10-26-12-11-24(13-14-27(25)26)22(2)20-23(3)28-4/h9,13,21,26-27H,2,5-8,10-12,14-20H2,1,3-4H3/b28-23+
InChIKeyPRNOSARAYNKLLA-WEMUOSSPSA-N
MW396.66 g/mol
LogP6.99
Rot. Bonds8

About N-methyl-4-[4-[4-(4-methylpiperidin-1-yl)butyl]-2,4a,5,8,9,9a-hexahydro-1H-benzo[7]annulen-7-yl]pent-4-en-2-imine

N-methyl-4-[4-[4-(4-methylpiperidin-1-yl)butyl]-2,4a,5,8,9,9a-hexahydro-1H-benzo[7]annulen-7-yl]pent-4-en-2-imine (PubChem CID 170213848) has the molecular formula C27H44N2 and a molecular weight of 396.66 g/mol. Its IUPAC name is N-methyl-4-[4-[4-(4-methylpiperidin-1-yl)butyl]-2,4a,5,8,9,9a-hexahydro-1H-benzo[7]annulen-7-yl]pent-4-en-2-imine.

Molecular Properties

Compound NameN-methyl-4-[4-[4-(4-methylpiperidin-1-yl)butyl]-2,4a,5,8,9,9a-hexahydro-1H-benzo[7]annulen-7-yl]pent-4-en-2-imine
PubChem CID170213848
Molecular FormulaC27H44N2
Molecular Weight396.66 g/mol
Exact Mass396.35
IUPAC NameN-methyl-4-[4-[4-(4-methylpiperidin-1-yl)butyl]-2,4a,5,8,9,9a-hexahydro-1H-benzo[7]annulen-7-yl]pent-4-en-2-imine
SMILESC=C(C/C(C)=N/C)C1=CCC2C(CCCCN3CCC(C)CC3)=CCCC2CC1
InChIInChI=1S/C27H44N2/c1-21-15-18-29(19-16-21)17-6-5-8-25-9-7-10-26-12-11-24(13-14-27(25)26)22(2)20-23(3)28-4/h9,13,21,26-27H,2,5-8,10-12,14-20H2,1,3-4H3/b28-23+
InChIKeyPRNOSARAYNKLLA-WEMUOSSPSA-N
XLogP6.99
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.66
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-methyl-4-[4-[4-(4-methylpiperidin-1-yl)butyl]-2,4a,5,8,9,9a-hexahydro-1H-benzo[7]annulen-7-yl]pent-4-en-2-imine 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 N-methyl-4-[4-[4-(4-methylpiperidin-1-yl)butyl]-2,4a,5,8,9,9a-hexahydro-1H-benzo[7]annulen-7-yl]pent-4-en-2-imine?
The IUPAC name of N-methyl-4-[4-[4-(4-methylpiperidin-1-yl)butyl]-2,4a,5,8,9,9a-hexahydro-1H-benzo[7]annulen-7-yl]pent-4-en-2-imine (CID 170213848) is N-methyl-4-[4-[4-(4-methylpiperidin-1-yl)butyl]-2,4a,5,8,9,9a-hexahydro-1H-benzo[7]annulen-7-yl]pent-4-en-2-imine.
What is the SMILES notation for N-methyl-4-[4-[4-(4-methylpiperidin-1-yl)butyl]-2,4a,5,8,9,9a-hexahydro-1H-benzo[7]annulen-7-yl]pent-4-en-2-imine?
The canonical SMILES for N-methyl-4-[4-[4-(4-methylpiperidin-1-yl)butyl]-2,4a,5,8,9,9a-hexahydro-1H-benzo[7]annulen-7-yl]pent-4-en-2-imine is C=C(C/C(C)=N/C)C1=CCC2C(CCCCN3CCC(C)CC3)=CCCC2CC1.
What is the InChIKey of N-methyl-4-[4-[4-(4-methylpiperidin-1-yl)butyl]-2,4a,5,8,9,9a-hexahydro-1H-benzo[7]annulen-7-yl]pent-4-en-2-imine?
The InChIKey is PRNOSARAYNKLLA-WEMUOSSPSA-N. The full InChI is InChI=1S/C27H44N2/c1-21-15-18-29(19-16-21)17-6-5-8-25-9-7-10-26-12-11-24(13-14-27(25)26)22(2)20-23(3)28-4/h9,13,21,26-27H,2,5-8,10-12,14-20H2,1,3-4H3/b28-23+.
What are the key properties of N-methyl-4-[4-[4-(4-methylpiperidin-1-yl)butyl]-2,4a,5,8,9,9a-hexahydro-1H-benzo[7]annulen-7-yl]pent-4-en-2-imine?
N-methyl-4-[4-[4-(4-methylpiperidin-1-yl)butyl]-2,4a,5,8,9,9a-hexahydro-1H-benzo[7]annulen-7-yl]pent-4-en-2-imine has a molecular weight of 396.66 g/mol, XLogP of 6.99, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[4-[4-(4-methylpiperidin-1-yl)butyl]-2,4a,5,8,9,9a-hexahydro-1H-benzo[7]annulen-7-yl]pent-4-en-2-imine is sourced from PubChem (CID 170213848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).