1-[(2,6-dichloro-4-pyridinyl)methyl]-1,4,8,11-tetrazacyclotetradecane

C16H27Cl2N5 — CID 503774

IUPAC1-[(2,6-dichloro-4-pyridinyl)methyl]-1,4,8,11-tetrazacyclotetradecane
SMILESClc1cc(CN2CCCNCCNCCCNCC2)cc(Cl)n1
InChIInChI=1S/C16H27Cl2N5/c17-15-11-14(12-16(18)22-15)13-23-9-2-5-20-7-6-19-3-1-4-21-8-10-23/h11-12,19-21H,1-10,13H2
InChIKeyBOLSWSQFGOVHCQ-UHFFFAOYSA-N
MW360.33 g/mol
LogP1.75
Rot. Bonds2

About 1-[(2,6-dichloro-4-pyridinyl)methyl]-1,4,8,11-tetrazacyclotetradecane

1-[(2,6-dichloro-4-pyridinyl)methyl]-1,4,8,11-tetrazacyclotetradecane (PubChem CID 503774) has the molecular formula C16H27Cl2N5 and a molecular weight of 360.33 g/mol. Its IUPAC name is 1-[(2,6-dichloro-4-pyridinyl)methyl]-1,4,8,11-tetrazacyclotetradecane.

Molecular Properties

Compound Name1-[(2,6-dichloro-4-pyridinyl)methyl]-1,4,8,11-tetrazacyclotetradecane
PubChem CID503774
Molecular FormulaC16H27Cl2N5
Molecular Weight360.33 g/mol
Exact Mass359.16
IUPAC Name1-[(2,6-dichloro-4-pyridinyl)methyl]-1,4,8,11-tetrazacyclotetradecane
SMILESClc1cc(CN2CCCNCCNCCCNCC2)cc(Cl)n1
InChIInChI=1S/C16H27Cl2N5/c17-15-11-14(12-16(18)22-15)13-23-9-2-5-20-7-6-19-3-1-4-21-8-10-23/h11-12,19-21H,1-10,13H2
InChIKeyBOLSWSQFGOVHCQ-UHFFFAOYSA-N
XLogP1.75
TPSA52.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.33
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-dichloro-4-pyridinyl)methyl]-1,4,8,11-tetrazacyclotetradecane?
The IUPAC name of 1-[(2,6-dichloro-4-pyridinyl)methyl]-1,4,8,11-tetrazacyclotetradecane (CID 503774) is 1-[(2,6-dichloro-4-pyridinyl)methyl]-1,4,8,11-tetrazacyclotetradecane.
What is the SMILES notation for 1-[(2,6-dichloro-4-pyridinyl)methyl]-1,4,8,11-tetrazacyclotetradecane?
The canonical SMILES for 1-[(2,6-dichloro-4-pyridinyl)methyl]-1,4,8,11-tetrazacyclotetradecane is Clc1cc(CN2CCCNCCNCCCNCC2)cc(Cl)n1.
What is the InChIKey of 1-[(2,6-dichloro-4-pyridinyl)methyl]-1,4,8,11-tetrazacyclotetradecane?
The InChIKey is BOLSWSQFGOVHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27Cl2N5/c17-15-11-14(12-16(18)22-15)13-23-9-2-5-20-7-6-19-3-1-4-21-8-10-23/h11-12,19-21H,1-10,13H2.
What are the key properties of 1-[(2,6-dichloro-4-pyridinyl)methyl]-1,4,8,11-tetrazacyclotetradecane?
1-[(2,6-dichloro-4-pyridinyl)methyl]-1,4,8,11-tetrazacyclotetradecane has a molecular weight of 360.33 g/mol, XLogP of 1.75, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-dichloro-4-pyridinyl)methyl]-1,4,8,11-tetrazacyclotetradecane is sourced from PubChem (CID 503774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).