(1S,9S)-12-[(2,3-dimethoxyphenyl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene

C17H22N4O3 — CID 118763523

IUPAC(1S,9S)-12-[(2,3-dimethoxyphenyl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
SMILESCOc1cccc(CN2CC[C@@H]3OCc4cnnn4[C@H]3C2)c1OC
InChIInChI=1S/C17H22N4O3/c1-22-16-5-3-4-12(17(16)23-2)9-20-7-6-15-14(10-20)21-13(11-24-15)8-18-19-21/h3-5,8,14-15H,6-7,9-11H2,1-2H3/t14-,15-/m0/s1
InChIKeyKXWGTLNPXAJKAG-GJZGRUSLSA-N
MW330.39 g/mol
LogP1.64
Rot. Bonds4

About (1S,9S)-12-[(2,3-dimethoxyphenyl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene

(1S,9S)-12-[(2,3-dimethoxyphenyl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene (PubChem CID 118763523) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is (1S,9S)-12-[(2,3-dimethoxyphenyl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene.

Molecular Properties

Compound Name(1S,9S)-12-[(2,3-dimethoxyphenyl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
PubChem CID118763523
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Name(1S,9S)-12-[(2,3-dimethoxyphenyl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
SMILESCOc1cccc(CN2CC[C@@H]3OCc4cnnn4[C@H]3C2)c1OC
InChIInChI=1S/C17H22N4O3/c1-22-16-5-3-4-12(17(16)23-2)9-20-7-6-15-14(10-20)21-13(11-24-15)8-18-19-21/h3-5,8,14-15H,6-7,9-11H2,1-2H3/t14-,15-/m0/s1
InChIKeyKXWGTLNPXAJKAG-GJZGRUSLSA-N
XLogP1.64
TPSA61.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (1S,9S)-12-[(2,3-dimethoxyphenyl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene with MolForge

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Related Compounds

(1S,9R)-12-[(2-ethoxyphenyl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
CID 118772944
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
(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
(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-[(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
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
(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
1-[(2,3-dimethoxyphenyl)methyl]-N-methylpyrrolidin-3-amine
CID 113281872
4-[(2,3-dimethoxyphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)morpholine
CID 128996806
(1S,9S)-12-[3-(furan-2-yl)propyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
CID 118781055
3-[[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methyl]benzonitrile
CID 118773276
4-[(2,3-dimethoxyphenyl)methyl]morpholine-2-carboxylic acid
CID 65067016

Frequently Asked Questions

What is the IUPAC name of (1S,9S)-12-[(2,3-dimethoxyphenyl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene?
The IUPAC name of (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) is (1S,9S)-12-[(2,3-dimethoxyphenyl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene.
What is the SMILES notation for (1S,9S)-12-[(2,3-dimethoxyphenyl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene?
The canonical SMILES for (1S,9S)-12-[(2,3-dimethoxyphenyl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene is COc1cccc(CN2CC[C@@H]3OCc4cnnn4[C@H]3C2)c1OC.
What is the InChIKey of (1S,9S)-12-[(2,3-dimethoxyphenyl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene?
The InChIKey is KXWGTLNPXAJKAG-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-22-16-5-3-4-12(17(16)23-2)9-20-7-6-15-14(10-20)21-13(11-24-15)8-18-19-21/h3-5,8,14-15H,6-7,9-11H2,1-2H3/t14-,15-/m0/s1.
What are the key properties of (1S,9S)-12-[(2,3-dimethoxyphenyl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene?
(1S,9S)-12-[(2,3-dimethoxyphenyl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene has a molecular weight of 330.39 g/mol, XLogP of 1.64, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-12-[(2,3-dimethoxyphenyl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene is sourced from PubChem (CID 118763523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).