7-(1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-ylmethyl)cyclohepta-1,3,6-trien-1-ol

C18H30N4O — CID 142842673

IUPAC7-(1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-ylmethyl)cyclohepta-1,3,6-trien-1-ol
SMILESOC1=CC=CCC=C1CN1CCN2CCNCCN(CC2)CC1
InChIInChI=1S/C18H30N4O/c23-18-5-3-1-2-4-17(18)16-22-14-12-20-8-6-19-7-9-21(11-10-20)13-15-22/h1,3-5,19,23H,2,6-16H2
InChIKeyMJHMKNNBWXKLTF-UHFFFAOYSA-N
MW318.46 g/mol
LogP0.84
Rot. Bonds2

About 7-(1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-ylmethyl)cyclohepta-1,3,6-trien-1-ol

7-(1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-ylmethyl)cyclohepta-1,3,6-trien-1-ol (PubChem CID 142842673) has the molecular formula C18H30N4O and a molecular weight of 318.46 g/mol. Its IUPAC name is 7-(1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-ylmethyl)cyclohepta-1,3,6-trien-1-ol.

Molecular Properties

Compound Name7-(1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-ylmethyl)cyclohepta-1,3,6-trien-1-ol
PubChem CID142842673
Molecular FormulaC18H30N4O
Molecular Weight318.46 g/mol
Exact Mass318.24
IUPAC Name7-(1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-ylmethyl)cyclohepta-1,3,6-trien-1-ol
SMILESOC1=CC=CCC=C1CN1CCN2CCNCCN(CC2)CC1
InChIInChI=1S/C18H30N4O/c23-18-5-3-1-2-4-17(18)16-22-14-12-20-8-6-19-7-9-21(11-10-20)13-15-22/h1,3-5,19,23H,2,6-16H2
InChIKeyMJHMKNNBWXKLTF-UHFFFAOYSA-N
XLogP0.84
TPSA41.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 7-(1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-ylmethyl)cyclohepta-1,3,6-trien-1-ol 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 7-(1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-ylmethyl)cyclohepta-1,3,6-trien-1-ol?
The IUPAC name of 7-(1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-ylmethyl)cyclohepta-1,3,6-trien-1-ol (CID 142842673) is 7-(1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-ylmethyl)cyclohepta-1,3,6-trien-1-ol.
What is the SMILES notation for 7-(1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-ylmethyl)cyclohepta-1,3,6-trien-1-ol?
The canonical SMILES for 7-(1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-ylmethyl)cyclohepta-1,3,6-trien-1-ol is OC1=CC=CCC=C1CN1CCN2CCNCCN(CC2)CC1.
What is the InChIKey of 7-(1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-ylmethyl)cyclohepta-1,3,6-trien-1-ol?
The InChIKey is MJHMKNNBWXKLTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O/c23-18-5-3-1-2-4-17(18)16-22-14-12-20-8-6-19-7-9-21(11-10-20)13-15-22/h1,3-5,19,23H,2,6-16H2.
What are the key properties of 7-(1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-ylmethyl)cyclohepta-1,3,6-trien-1-ol?
7-(1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-ylmethyl)cyclohepta-1,3,6-trien-1-ol has a molecular weight of 318.46 g/mol, XLogP of 0.84, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-ylmethyl)cyclohepta-1,3,6-trien-1-ol is sourced from PubChem (CID 142842673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).