5,12-bis(2-methoxyphenyl)-7,14-dimethyl-1,4,8,11-tetrazacyclotetradecane

C26H40N4O2 — CID 102149859

IUPAC5,12-bis(2-methoxyphenyl)-7,14-dimethyl-1,4,8,11-tetrazacyclotetradecane
SMILESCOc1ccccc1C1CC(C)NCCNC(c2ccccc2OC)CC(C)NCCN1
InChIInChI=1S/C26H40N4O2/c1-19-17-23(21-9-5-7-11-25(21)31-3)29-16-14-28-20(2)18-24(30-15-13-27-19)22-10-6-8-12-26(22)32-4/h5-12,19-20,23-24,27-30H,13-18H2,1-4H3
InChIKeyQKFQBNFRDRMBJS-UHFFFAOYSA-N
MW440.63 g/mol
LogP3.42
Rot. Bonds4

About 5,12-bis(2-methoxyphenyl)-7,14-dimethyl-1,4,8,11-tetrazacyclotetradecane

5,12-bis(2-methoxyphenyl)-7,14-dimethyl-1,4,8,11-tetrazacyclotetradecane (PubChem CID 102149859) has the molecular formula C26H40N4O2 and a molecular weight of 440.63 g/mol. Its IUPAC name is 5,12-bis(2-methoxyphenyl)-7,14-dimethyl-1,4,8,11-tetrazacyclotetradecane.

Molecular Properties

Compound Name5,12-bis(2-methoxyphenyl)-7,14-dimethyl-1,4,8,11-tetrazacyclotetradecane
PubChem CID102149859
Molecular FormulaC26H40N4O2
Molecular Weight440.63 g/mol
Exact Mass440.32
IUPAC Name5,12-bis(2-methoxyphenyl)-7,14-dimethyl-1,4,8,11-tetrazacyclotetradecane
SMILESCOc1ccccc1C1CC(C)NCCNC(c2ccccc2OC)CC(C)NCCN1
InChIInChI=1S/C26H40N4O2/c1-19-17-23(21-9-5-7-11-25(21)31-3)29-16-14-28-20(2)18-24(30-15-13-27-19)22-10-6-8-12-26(22)32-4/h5-12,19-20,23-24,27-30H,13-18H2,1-4H3
InChIKeyQKFQBNFRDRMBJS-UHFFFAOYSA-N
XLogP3.42
TPSA66.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.63
LogP ≤ 53.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 5,12-bis(2-methoxyphenyl)-7,14-dimethyl-1,4,8,11-tetrazacyclotetradecane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,12-bis(2-methoxyphenyl)-7,14-dimethyl-1,4,8,11-tetrazacyclotetradecane?
The IUPAC name of 5,12-bis(2-methoxyphenyl)-7,14-dimethyl-1,4,8,11-tetrazacyclotetradecane (CID 102149859) is 5,12-bis(2-methoxyphenyl)-7,14-dimethyl-1,4,8,11-tetrazacyclotetradecane.
What is the SMILES notation for 5,12-bis(2-methoxyphenyl)-7,14-dimethyl-1,4,8,11-tetrazacyclotetradecane?
The canonical SMILES for 5,12-bis(2-methoxyphenyl)-7,14-dimethyl-1,4,8,11-tetrazacyclotetradecane is COc1ccccc1C1CC(C)NCCNC(c2ccccc2OC)CC(C)NCCN1.
What is the InChIKey of 5,12-bis(2-methoxyphenyl)-7,14-dimethyl-1,4,8,11-tetrazacyclotetradecane?
The InChIKey is QKFQBNFRDRMBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N4O2/c1-19-17-23(21-9-5-7-11-25(21)31-3)29-16-14-28-20(2)18-24(30-15-13-27-19)22-10-6-8-12-26(22)32-4/h5-12,19-20,23-24,27-30H,13-18H2,1-4H3.
What are the key properties of 5,12-bis(2-methoxyphenyl)-7,14-dimethyl-1,4,8,11-tetrazacyclotetradecane?
5,12-bis(2-methoxyphenyl)-7,14-dimethyl-1,4,8,11-tetrazacyclotetradecane has a molecular weight of 440.63 g/mol, XLogP of 3.42, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,12-bis(2-methoxyphenyl)-7,14-dimethyl-1,4,8,11-tetrazacyclotetradecane is sourced from PubChem (CID 102149859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).