12-(2-methoxyethyl)-10-(4-methoxyphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

C18H18N4O2 — CID 58382208

IUPAC12-(2-methoxyethyl)-10-(4-methoxyphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESCOCCc1nc(-c2ccc(OC)cc2)c2cnc3[nH]ccc3n12
InChIInChI=1S/C18H18N4O2/c1-23-10-8-16-21-17(12-3-5-13(24-2)6-4-12)15-11-20-18-14(22(15)16)7-9-19-18/h3-7,9,11,19H,8,10H2,1-2H3
InChIKeyHIMAFUMLEGGLFB-UHFFFAOYSA-N
MW322.37 g/mol
LogP3.08
Rot. Bonds5

About 12-(2-methoxyethyl)-10-(4-methoxyphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

12-(2-methoxyethyl)-10-(4-methoxyphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (PubChem CID 58382208) has the molecular formula C18H18N4O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is 12-(2-methoxyethyl)-10-(4-methoxyphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.

Molecular Properties

Compound Name12-(2-methoxyethyl)-10-(4-methoxyphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
PubChem CID58382208
Molecular FormulaC18H18N4O2
Molecular Weight322.37 g/mol
Exact Mass322.14
IUPAC Name12-(2-methoxyethyl)-10-(4-methoxyphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESCOCCc1nc(-c2ccc(OC)cc2)c2cnc3[nH]ccc3n12
InChIInChI=1S/C18H18N4O2/c1-23-10-8-16-21-17(12-3-5-13(24-2)6-4-12)15-11-20-18-14(22(15)16)7-9-19-18/h3-7,9,11,19H,8,10H2,1-2H3
InChIKeyHIMAFUMLEGGLFB-UHFFFAOYSA-N
XLogP3.08
TPSA64.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 12-(2-methoxyethyl)-10-(4-methoxyphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The IUPAC name of 12-(2-methoxyethyl)-10-(4-methoxyphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (CID 58382208) is 12-(2-methoxyethyl)-10-(4-methoxyphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.
What is the SMILES notation for 12-(2-methoxyethyl)-10-(4-methoxyphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The canonical SMILES for 12-(2-methoxyethyl)-10-(4-methoxyphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is COCCc1nc(-c2ccc(OC)cc2)c2cnc3[nH]ccc3n12.
What is the InChIKey of 12-(2-methoxyethyl)-10-(4-methoxyphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The InChIKey is HIMAFUMLEGGLFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2/c1-23-10-8-16-21-17(12-3-5-13(24-2)6-4-12)15-11-20-18-14(22(15)16)7-9-19-18/h3-7,9,11,19H,8,10H2,1-2H3.
What are the key properties of 12-(2-methoxyethyl)-10-(4-methoxyphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
12-(2-methoxyethyl)-10-(4-methoxyphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene has a molecular weight of 322.37 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(2-methoxyethyl)-10-(4-methoxyphenyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is sourced from PubChem (CID 58382208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).