(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

C16H21N5O3 — CID 118761359

IUPAC(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
SMILESCOc1ccnc(CN2CC[C@H]3[C@H](C2)OCc2cnnn23)c1OC
InChIInChI=1S/C16H21N5O3/c1-22-14-3-5-17-12(16(14)23-2)8-20-6-4-13-15(9-20)24-10-11-7-18-19-21(11)13/h3,5,7,13,15H,4,6,8-10H2,1-2H3/t13-,15-/m0/s1
InChIKeyZUFRTJPBZZHJGM-ZFWWWQNUSA-N
MW331.38 g/mol
LogP1.04
Rot. Bonds4

About (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

(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 (PubChem CID 118761359) has the molecular formula C16H21N5O3 and a molecular weight of 331.38 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118761359
Molecular FormulaC16H21N5O3
Molecular Weight331.38 g/mol
Exact Mass331.16
IUPAC Name(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
SMILESCOc1ccnc(CN2CC[C@H]3[C@H](C2)OCc2cnnn23)c1OC
InChIInChI=1S/C16H21N5O3/c1-22-14-3-5-17-12(16(14)23-2)8-20-6-4-13-15(9-20)24-10-11-7-18-19-21(11)13/h3,5,7,13,15H,4,6,8-10H2,1-2H3/t13-,15-/m0/s1
InChIKeyZUFRTJPBZZHJGM-ZFWWWQNUSA-N
XLogP1.04
TPSA74.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccnc(CN2CC[C@H]3[C@H](C2)OCc2cnnn23)c1OC.
What is the InChIKey of (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?
The InChIKey is ZUFRTJPBZZHJGM-ZFWWWQNUSA-N. The full InChI is InChI=1S/C16H21N5O3/c1-22-14-3-5-17-12(16(14)23-2)8-20-6-4-13-15(9-20)24-10-11-7-18-19-21(11)13/h3,5,7,13,15H,4,6,8-10H2,1-2H3/t13-,15-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 331.38 g/mol, XLogP of 1.04, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 118761359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).