1,7-bis[(6-chloro-3-pyridinyl)methyl]-1,4,7,10-tetrazacyclododecane

C20H28Cl2N6 — CID 102314847

IUPAC1,7-bis[(6-chloro-3-pyridinyl)methyl]-1,4,7,10-tetrazacyclododecane
SMILESClc1ccc(CN2CCNCCN(Cc3ccc(Cl)nc3)CCNCC2)cn1
InChIInChI=1S/C20H28Cl2N6/c21-19-3-1-17(13-25-19)15-27-9-5-23-7-11-28(12-8-24-6-10-27)16-18-2-4-20(22)26-14-18/h1-4,13-14,23-24H,5-12,15-16H2
InChIKeyZZUPTFYQDAQMOO-UHFFFAOYSA-N
MW423.39 g/mol
LogP2.28
Rot. Bonds4

About 1,7-bis[(6-chloro-3-pyridinyl)methyl]-1,4,7,10-tetrazacyclododecane

1,7-bis[(6-chloro-3-pyridinyl)methyl]-1,4,7,10-tetrazacyclododecane (PubChem CID 102314847) has the molecular formula C20H28Cl2N6 and a molecular weight of 423.39 g/mol. Its IUPAC name is 1,7-bis[(6-chloro-3-pyridinyl)methyl]-1,4,7,10-tetrazacyclododecane.

Molecular Properties

Compound Name1,7-bis[(6-chloro-3-pyridinyl)methyl]-1,4,7,10-tetrazacyclododecane
PubChem CID102314847
Molecular FormulaC20H28Cl2N6
Molecular Weight423.39 g/mol
Exact Mass422.18
IUPAC Name1,7-bis[(6-chloro-3-pyridinyl)methyl]-1,4,7,10-tetrazacyclododecane
SMILESClc1ccc(CN2CCNCCN(Cc3ccc(Cl)nc3)CCNCC2)cn1
InChIInChI=1S/C20H28Cl2N6/c21-19-3-1-17(13-25-19)15-27-9-5-23-7-11-28(12-8-24-6-10-27)16-18-2-4-20(22)26-14-18/h1-4,13-14,23-24H,5-12,15-16H2
InChIKeyZZUPTFYQDAQMOO-UHFFFAOYSA-N
XLogP2.28
TPSA56.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.39
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 1,7-bis[(6-chloro-3-pyridinyl)methyl]-1,4,7,10-tetrazacyclododecane with MolForge

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Related Compounds

1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-amine
CID 43556713
[4-(piperazin-1-ylmethyl)phenyl]phosphane
CID 21334669
1-[(6-chloro-3-pyridinyl)methyl]-4-methylsulfonylpiperazine
CID 35150863
4-[(6-chloro-3-pyridinyl)methyl]-1,4-thiazepane
CID 60773865
4-[(6-chloro-3-pyridinyl)methyl]piperazine-2-carboxylic acid
CID 71649664
1-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-2-methylpropan-2-ol
CID 63102065
1-[(4-chlorophenyl)methyl]-1,4-diazepane
CID 15634377
1-[[4-(2,2-dimethylpropyl)phenyl]methyl]piperazine
CID 117368978
1-[(6-chloro-3-pyridinyl)methyl]-4-methylpiperidin-3-ol
CID 103898564
1-[[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane
CID 12979841
[6-(piperazin-1-ylmethyl)-3-pyridinyl]methanol
CID 142409544
azane;1-benzylpiperazine
CID 174866973

Frequently Asked Questions

What is the IUPAC name of 1,7-bis[(6-chloro-3-pyridinyl)methyl]-1,4,7,10-tetrazacyclododecane?
The IUPAC name of 1,7-bis[(6-chloro-3-pyridinyl)methyl]-1,4,7,10-tetrazacyclododecane (CID 102314847) is 1,7-bis[(6-chloro-3-pyridinyl)methyl]-1,4,7,10-tetrazacyclododecane.
What is the SMILES notation for 1,7-bis[(6-chloro-3-pyridinyl)methyl]-1,4,7,10-tetrazacyclododecane?
The canonical SMILES for 1,7-bis[(6-chloro-3-pyridinyl)methyl]-1,4,7,10-tetrazacyclododecane is Clc1ccc(CN2CCNCCN(Cc3ccc(Cl)nc3)CCNCC2)cn1.
What is the InChIKey of 1,7-bis[(6-chloro-3-pyridinyl)methyl]-1,4,7,10-tetrazacyclododecane?
The InChIKey is ZZUPTFYQDAQMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28Cl2N6/c21-19-3-1-17(13-25-19)15-27-9-5-23-7-11-28(12-8-24-6-10-27)16-18-2-4-20(22)26-14-18/h1-4,13-14,23-24H,5-12,15-16H2.
What are the key properties of 1,7-bis[(6-chloro-3-pyridinyl)methyl]-1,4,7,10-tetrazacyclododecane?
1,7-bis[(6-chloro-3-pyridinyl)methyl]-1,4,7,10-tetrazacyclododecane has a molecular weight of 423.39 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-bis[(6-chloro-3-pyridinyl)methyl]-1,4,7,10-tetrazacyclododecane is sourced from PubChem (CID 102314847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).