12-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene

C17H20N4O4 — CID 156609539

IUPAC12-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
SMILESCOc1cc2c(cc1CN1CCC3OCc4cnnn4C3C1)OCO2
InChIInChI=1S/C17H20N4O4/c1-22-15-5-17-16(24-10-25-17)4-11(15)7-20-3-2-14-13(8-20)21-12(9-23-14)6-18-19-21/h4-6,13-14H,2-3,7-10H2,1H3
InChIKeyNPJFJZLPZDDGFB-UHFFFAOYSA-N
MW344.37 g/mol
LogP1.36
Rot. Bonds3

About 12-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene

12-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene (PubChem CID 156609539) has the molecular formula C17H20N4O4 and a molecular weight of 344.37 g/mol. Its IUPAC name is 12-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene.

Molecular Properties

Compound Name12-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
PubChem CID156609539
Molecular FormulaC17H20N4O4
Molecular Weight344.37 g/mol
Exact Mass344.15
IUPAC Name12-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
SMILESCOc1cc2c(cc1CN1CCC3OCc4cnnn4C3C1)OCO2
InChIInChI=1S/C17H20N4O4/c1-22-15-5-17-16(24-10-25-17)4-11(15)7-20-3-2-14-13(8-20)21-12(9-23-14)6-18-19-21/h4-6,13-14H,2-3,7-10H2,1H3
InChIKeyNPJFJZLPZDDGFB-UHFFFAOYSA-N
XLogP1.36
TPSA70.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 12-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,9S)-12-[(2,3-dimethoxyphenyl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
CID 118763523
(1S,9R)-12-[(2-ethoxyphenyl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
CID 118772944
(1S,9S)-11-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
CID 118778187
(1S,9R)-12-[(4-chloro-3-pyridinyl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
CID 118761249
(1S,9S)-11-[(3,4-dimethoxy-2-pyridinyl)methyl]-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
CID 118761359
(2R,6R)-4-[(4-methoxyphenyl)methyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 59587962
(1S,9S)-12-[(2-ethylpyrimidin-4-yl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
CID 118780988
(1S,9S)-11-(4,6-dimethoxypyrimidin-2-yl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
CID 118790241
12-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
CID 156607628
(3R,4R)-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-4-morpholin-4-ylpiperidin-3-ol
CID 26390770
11-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
CID 156609739
(1S,9S)-N-(2,4-dimethoxyphenyl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-11-carboxamide
CID 118778233

Frequently Asked Questions

What is the IUPAC name of 12-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene?
The IUPAC name of 12-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene (CID 156609539) is 12-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene.
What is the SMILES notation for 12-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene?
The canonical SMILES for 12-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene is COc1cc2c(cc1CN1CCC3OCc4cnnn4C3C1)OCO2.
What is the InChIKey of 12-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene?
The InChIKey is NPJFJZLPZDDGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4/c1-22-15-5-17-16(24-10-25-17)4-11(15)7-20-3-2-14-13(8-20)21-12(9-23-14)6-18-19-21/h4-6,13-14H,2-3,7-10H2,1H3.
What are the key properties of 12-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene?
12-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene has a molecular weight of 344.37 g/mol, XLogP of 1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene is sourced from PubChem (CID 156609539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).