1-[[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane

C26H50N8 — CID 12979841

IUPAC1-[[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane
SMILESc1cc(CN2CCNCCNCCNCC2)ccc1CN1CCCNCCNCCCNCC1
InChIInChI=1S/C26H50N8/c1-7-27-10-11-28-9-2-19-33(20-16-29-8-1)23-25-3-5-26(6-4-25)24-34-21-17-31-14-12-30-13-15-32-18-22-34/h3-6,27-32H,1-2,7-24H2
InChIKeyWUEZCLNYOWSMTO-UHFFFAOYSA-N
MW474.74 g/mol
LogP-0.36
Rot. Bonds4

About 1-[[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane

1-[[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane (PubChem CID 12979841) has the molecular formula C26H50N8 and a molecular weight of 474.74 g/mol. Its IUPAC name is 1-[[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane.

Molecular Properties

Compound Name1-[[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane
PubChem CID12979841
Molecular FormulaC26H50N8
Molecular Weight474.74 g/mol
Exact Mass474.42
IUPAC Name1-[[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane
SMILESc1cc(CN2CCNCCNCCNCC2)ccc1CN1CCCNCCNCCCNCC1
InChIInChI=1S/C26H50N8/c1-7-27-10-11-28-9-2-19-33(20-16-29-8-1)23-25-3-5-26(6-4-25)24-34-21-17-31-14-12-30-13-15-32-18-22-34/h3-6,27-32H,1-2,7-24H2
InChIKeyWUEZCLNYOWSMTO-UHFFFAOYSA-N
XLogP-0.36
TPSA78.66 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.74
LogP ≤ 5-0.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 1-[[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

propane;1-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane
CID 177343128
11-[[4-(1,4,7,11-tetrazacyclotetradec-11-ylmethyl)phenyl]methyl]-1,4,7,11-tetrazacyclotetradecane;octahydrobromide
CID 142646286
4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)aniline
CID 11174238
1-[(4-chlorophenyl)methyl]-1,4-diazepane
CID 15634377
1-(pyridin-4-ylmethyl)-1,4,8,11-tetrazacyclotetradecane
CID 71676639
4-(1,4-diazepan-1-ylmethyl)aniline
CID 82162727
7-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,10-trioxa-7,13-diazacyclopentadecane
CID 57281741
1-[(4-ethylphenyl)methyl]-1,4-diazepane;hydrochloride
CID 119906411
1-[(4-propylphenyl)methyl]-1,4-diazepane
CID 82128938
4-[[6-(1,4,8,11-tetrazacyclotetradec-6-yl)-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]aniline
CID 11375545
5-[[4-(1,5,8,13-tetrazabicyclo[11.2.2]heptadecan-5-ylmethyl)phenyl]methyl]-1,5,8,13-tetrazabicyclo[11.2.2]heptadecane
CID 158835050
1-[(4-methylsulfanylphenyl)methyl]-1,4-diazepane;hydrochloride
CID 119906325

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane?
The IUPAC name of 1-[[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane (CID 12979841) is 1-[[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane.
What is the SMILES notation for 1-[[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane?
The canonical SMILES for 1-[[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane is c1cc(CN2CCNCCNCCNCC2)ccc1CN1CCCNCCNCCCNCC1.
What is the InChIKey of 1-[[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane?
The InChIKey is WUEZCLNYOWSMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50N8/c1-7-27-10-11-28-9-2-19-33(20-16-29-8-1)23-25-3-5-26(6-4-25)24-34-21-17-31-14-12-30-13-15-32-18-22-34/h3-6,27-32H,1-2,7-24H2.
What are the key properties of 1-[[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane?
1-[[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane has a molecular weight of 474.74 g/mol, XLogP of -0.36, 4 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane is sourced from PubChem (CID 12979841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).