3-hydroxy-10-(2-methoxyethyl)-7-phenylmethoxy-1,10,12-triazatricyclo[6.3.1.04,12]dodeca-4,7-diene-6,9-dione

C19H21N3O5 — CID 153312163

IUPAC3-hydroxy-10-(2-methoxyethyl)-7-phenylmethoxy-1,10,12-triazatricyclo[6.3.1.04,12]dodeca-4,7-diene-6,9-dione
SMILESCOCCN1CN2CC(O)c3cc(=O)c(OCc4ccccc4)c(n32)C1=O
InChIInChI=1S/C19H21N3O5/c1-26-8-7-20-12-21-10-16(24)14-9-15(23)18(17(19(20)25)22(14)21)27-11-13-5-3-2-4-6-13/h2-6,9,16,24H,7-8,10-12H2,1H3
InChIKeyWIJOZCBZJNJZBA-UHFFFAOYSA-N
MW371.39 g/mol
LogP0.47
Rot. Bonds6

About 3-hydroxy-10-(2-methoxyethyl)-7-phenylmethoxy-1,10,12-triazatricyclo[6.3.1.04,12]dodeca-4,7-diene-6,9-dione

3-hydroxy-10-(2-methoxyethyl)-7-phenylmethoxy-1,10,12-triazatricyclo[6.3.1.04,12]dodeca-4,7-diene-6,9-dione (PubChem CID 153312163) has the molecular formula C19H21N3O5 and a molecular weight of 371.39 g/mol. Its IUPAC name is 3-hydroxy-10-(2-methoxyethyl)-7-phenylmethoxy-1,10,12-triazatricyclo[6.3.1.04,12]dodeca-4,7-diene-6,9-dione.

Molecular Properties

Compound Name3-hydroxy-10-(2-methoxyethyl)-7-phenylmethoxy-1,10,12-triazatricyclo[6.3.1.04,12]dodeca-4,7-diene-6,9-dione
PubChem CID153312163
Molecular FormulaC19H21N3O5
Molecular Weight371.39 g/mol
Exact Mass371.15
IUPAC Name3-hydroxy-10-(2-methoxyethyl)-7-phenylmethoxy-1,10,12-triazatricyclo[6.3.1.04,12]dodeca-4,7-diene-6,9-dione
SMILESCOCCN1CN2CC(O)c3cc(=O)c(OCc4ccccc4)c(n32)C1=O
InChIInChI=1S/C19H21N3O5/c1-26-8-7-20-12-21-10-16(24)14-9-15(23)18(17(19(20)25)22(14)21)27-11-13-5-3-2-4-6-13/h2-6,9,16,24H,7-8,10-12H2,1H3
InChIKeyWIJOZCBZJNJZBA-UHFFFAOYSA-N
XLogP0.47
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-10-(2-methoxyethyl)-7-phenylmethoxy-1,10,12-triazatricyclo[6.3.1.04,12]dodeca-4,7-diene-6,9-dione?
The IUPAC name of 3-hydroxy-10-(2-methoxyethyl)-7-phenylmethoxy-1,10,12-triazatricyclo[6.3.1.04,12]dodeca-4,7-diene-6,9-dione (CID 153312163) is 3-hydroxy-10-(2-methoxyethyl)-7-phenylmethoxy-1,10,12-triazatricyclo[6.3.1.04,12]dodeca-4,7-diene-6,9-dione.
What is the SMILES notation for 3-hydroxy-10-(2-methoxyethyl)-7-phenylmethoxy-1,10,12-triazatricyclo[6.3.1.04,12]dodeca-4,7-diene-6,9-dione?
The canonical SMILES for 3-hydroxy-10-(2-methoxyethyl)-7-phenylmethoxy-1,10,12-triazatricyclo[6.3.1.04,12]dodeca-4,7-diene-6,9-dione is COCCN1CN2CC(O)c3cc(=O)c(OCc4ccccc4)c(n32)C1=O.
What is the InChIKey of 3-hydroxy-10-(2-methoxyethyl)-7-phenylmethoxy-1,10,12-triazatricyclo[6.3.1.04,12]dodeca-4,7-diene-6,9-dione?
The InChIKey is WIJOZCBZJNJZBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5/c1-26-8-7-20-12-21-10-16(24)14-9-15(23)18(17(19(20)25)22(14)21)27-11-13-5-3-2-4-6-13/h2-6,9,16,24H,7-8,10-12H2,1H3.
What are the key properties of 3-hydroxy-10-(2-methoxyethyl)-7-phenylmethoxy-1,10,12-triazatricyclo[6.3.1.04,12]dodeca-4,7-diene-6,9-dione?
3-hydroxy-10-(2-methoxyethyl)-7-phenylmethoxy-1,10,12-triazatricyclo[6.3.1.04,12]dodeca-4,7-diene-6,9-dione has a molecular weight of 371.39 g/mol, XLogP of 0.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-10-(2-methoxyethyl)-7-phenylmethoxy-1,10,12-triazatricyclo[6.3.1.04,12]dodeca-4,7-diene-6,9-dione is sourced from PubChem (CID 153312163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).