(3S)-3,4-dimethyl-1,4,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene

C11H14N4 — CID 134573866

IUPAC(3S)-3,4-dimethyl-1,4,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene
SMILESC[C@H]1c2c(nc3cnccn23)CCN1C
InChIInChI=1S/C11H14N4/c1-8-11-9(3-5-14(8)2)13-10-7-12-4-6-15(10)11/h4,6-8H,3,5H2,1-2H3/t8-/m0/s1
InChIKeyYWEHFWRQXJXDFT-QMMMGPOBSA-N
MW202.26 g/mol
LogP1.28
Rot. Bonds

About (3S)-3,4-dimethyl-1,4,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene

(3S)-3,4-dimethyl-1,4,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene (PubChem CID 134573866) has the molecular formula C11H14N4 and a molecular weight of 202.26 g/mol. Its IUPAC name is (3S)-3,4-dimethyl-1,4,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene.

Molecular Properties

Compound Name(3S)-3,4-dimethyl-1,4,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene
PubChem CID134573866
Molecular FormulaC11H14N4
Molecular Weight202.26 g/mol
Exact Mass202.12
IUPAC Name(3S)-3,4-dimethyl-1,4,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene
SMILESC[C@H]1c2c(nc3cnccn23)CCN1C
InChIInChI=1S/C11H14N4/c1-8-11-9(3-5-14(8)2)13-10-7-12-4-6-15(10)11/h4,6-8H,3,5H2,1-2H3/t8-/m0/s1
InChIKeyYWEHFWRQXJXDFT-QMMMGPOBSA-N
XLogP1.28
TPSA33.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3,4-dimethyl-1,4,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene?
The IUPAC name of (3S)-3,4-dimethyl-1,4,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene (CID 134573866) is (3S)-3,4-dimethyl-1,4,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene.
What is the SMILES notation for (3S)-3,4-dimethyl-1,4,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene?
The canonical SMILES for (3S)-3,4-dimethyl-1,4,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene is C[C@H]1c2c(nc3cnccn23)CCN1C.
What is the InChIKey of (3S)-3,4-dimethyl-1,4,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene?
The InChIKey is YWEHFWRQXJXDFT-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H14N4/c1-8-11-9(3-5-14(8)2)13-10-7-12-4-6-15(10)11/h4,6-8H,3,5H2,1-2H3/t8-/m0/s1.
What are the key properties of (3S)-3,4-dimethyl-1,4,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene?
(3S)-3,4-dimethyl-1,4,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene has a molecular weight of 202.26 g/mol, XLogP of 1.28, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3,4-dimethyl-1,4,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene is sourced from PubChem (CID 134573866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).