4-benzyl-12-[(1E)-cyclododecen-1-yl]-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene

C33H42N2 — CID 11836835

IUPAC4-benzyl-12-[(1E)-cyclododecen-1-yl]-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene
SMILESC1=C(/c2ccc3c(c2)c2c4n3CCN(Cc3ccccc3)C4CCC2)CCCCCCCCCC/1
InChIInChI=1S/C33H42N2/c1-2-4-6-11-16-27(17-12-7-5-3-1)28-20-21-31-30(24-28)29-18-13-19-32-33(29)35(31)23-22-34(32)25-26-14-9-8-10-15-26/h8-10,14-16,20-21,24,32H,1-7,11-13,17-19,22-23,25H2/b27-16+
InChIKeyKCIHDJFLDIVNTR-JVWAILMASA-N
MW466.71 g/mol
LogP8.83
Rot. Bonds3

About 4-benzyl-12-[(1E)-cyclododecen-1-yl]-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene

4-benzyl-12-[(1E)-cyclododecen-1-yl]-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene (PubChem CID 11836835) has the molecular formula C33H42N2 and a molecular weight of 466.71 g/mol. Its IUPAC name is 4-benzyl-12-[(1E)-cyclododecen-1-yl]-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene.

Molecular Properties

Compound Name4-benzyl-12-[(1E)-cyclododecen-1-yl]-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene
PubChem CID11836835
Molecular FormulaC33H42N2
Molecular Weight466.71 g/mol
Exact Mass466.33
IUPAC Name4-benzyl-12-[(1E)-cyclododecen-1-yl]-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene
SMILESC1=C(/c2ccc3c(c2)c2c4n3CCN(Cc3ccccc3)C4CCC2)CCCCCCCCCC/1
InChIInChI=1S/C33H42N2/c1-2-4-6-11-16-27(17-12-7-5-3-1)28-20-21-31-30(24-28)29-18-13-19-32-33(29)35(31)23-22-34(32)25-26-14-9-8-10-15-26/h8-10,14-16,20-21,24,32H,1-7,11-13,17-19,22-23,25H2/b27-16+
InChIKeyKCIHDJFLDIVNTR-JVWAILMASA-N
XLogP8.83
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.71
LogP ≤ 58.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 4-benzyl-12-[(1E)-cyclododecen-1-yl]-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene 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-benzyl-12-[(1E)-cyclododecen-1-yl]-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene?
The IUPAC name of 4-benzyl-12-[(1E)-cyclododecen-1-yl]-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene (CID 11836835) is 4-benzyl-12-[(1E)-cyclododecen-1-yl]-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene.
What is the SMILES notation for 4-benzyl-12-[(1E)-cyclododecen-1-yl]-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene?
The canonical SMILES for 4-benzyl-12-[(1E)-cyclododecen-1-yl]-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene is C1=C(/c2ccc3c(c2)c2c4n3CCN(Cc3ccccc3)C4CCC2)CCCCCCCCCC/1.
What is the InChIKey of 4-benzyl-12-[(1E)-cyclododecen-1-yl]-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene?
The InChIKey is KCIHDJFLDIVNTR-JVWAILMASA-N. The full InChI is InChI=1S/C33H42N2/c1-2-4-6-11-16-27(17-12-7-5-3-1)28-20-21-31-30(24-28)29-18-13-19-32-33(29)35(31)23-22-34(32)25-26-14-9-8-10-15-26/h8-10,14-16,20-21,24,32H,1-7,11-13,17-19,22-23,25H2/b27-16+.
What are the key properties of 4-benzyl-12-[(1E)-cyclododecen-1-yl]-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene?
4-benzyl-12-[(1E)-cyclododecen-1-yl]-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene has a molecular weight of 466.71 g/mol, XLogP of 8.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-12-[(1E)-cyclododecen-1-yl]-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene is sourced from PubChem (CID 11836835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).