1-(4-benzyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-12-yl)cyclododecan-1-ol

C33H44N2O — CID 3319615

IUPAC1-(4-benzyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-12-yl)cyclododecan-1-ol
SMILESOC1(c2ccc3c(c2)c2c4n3CCN(Cc3ccccc3)C4CCC2)CCCCCCCCCCC1
InChIInChI=1S/C33H44N2O/c36-33(20-11-6-4-2-1-3-5-7-12-21-33)27-18-19-30-29(24-27)28-16-13-17-31-32(28)35(30)23-22-34(31)25-26-14-9-8-10-15-26/h8-10,14-15,18-19,24,31,36H,1-7,11-13,16-17,20-23,25H2
InChIKeyFZOPVTVVXFAMCT-UHFFFAOYSA-N
MW484.73 g/mol
LogP8.03
Rot. Bonds3

About 1-(4-benzyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-12-yl)cyclododecan-1-ol

1-(4-benzyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-12-yl)cyclododecan-1-ol (PubChem CID 3319615) has the molecular formula C33H44N2O and a molecular weight of 484.73 g/mol. Its IUPAC name is 1-(4-benzyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-12-yl)cyclododecan-1-ol.

Molecular Properties

Compound Name1-(4-benzyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-12-yl)cyclododecan-1-ol
PubChem CID3319615
Molecular FormulaC33H44N2O
Molecular Weight484.73 g/mol
Exact Mass484.35
IUPAC Name1-(4-benzyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-12-yl)cyclododecan-1-ol
SMILESOC1(c2ccc3c(c2)c2c4n3CCN(Cc3ccccc3)C4CCC2)CCCCCCCCCCC1
InChIInChI=1S/C33H44N2O/c36-33(20-11-6-4-2-1-3-5-7-12-21-33)27-18-19-30-29(24-27)28-16-13-17-31-32(28)35(30)23-22-34(31)25-26-14-9-8-10-15-26/h8-10,14-15,18-19,24,31,36H,1-7,11-13,16-17,20-23,25H2
InChIKeyFZOPVTVVXFAMCT-UHFFFAOYSA-N
XLogP8.03
TPSA28.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.73
LogP ≤ 58.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-12-yl)cyclododecan-1-ol?
The IUPAC name of 1-(4-benzyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-12-yl)cyclododecan-1-ol (CID 3319615) is 1-(4-benzyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-12-yl)cyclododecan-1-ol.
What is the SMILES notation for 1-(4-benzyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-12-yl)cyclododecan-1-ol?
The canonical SMILES for 1-(4-benzyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-12-yl)cyclododecan-1-ol is OC1(c2ccc3c(c2)c2c4n3CCN(Cc3ccccc3)C4CCC2)CCCCCCCCCCC1.
What is the InChIKey of 1-(4-benzyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-12-yl)cyclododecan-1-ol?
The InChIKey is FZOPVTVVXFAMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N2O/c36-33(20-11-6-4-2-1-3-5-7-12-21-33)27-18-19-30-29(24-27)28-16-13-17-31-32(28)35(30)23-22-34(31)25-26-14-9-8-10-15-26/h8-10,14-15,18-19,24,31,36H,1-7,11-13,16-17,20-23,25H2.
What are the key properties of 1-(4-benzyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-12-yl)cyclododecan-1-ol?
1-(4-benzyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-12-yl)cyclododecan-1-ol has a molecular weight of 484.73 g/mol, XLogP of 8.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-12-yl)cyclododecan-1-ol is sourced from PubChem (CID 3319615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).