3-[(3aS,4S,6R,6aR)-6-ethyl-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-1,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7,9-pentaene

C19H24N4O3 — CID 58959134

IUPAC3-[(3aS,4S,6R,6aR)-6-ethyl-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-1,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7,9-pentaene
SMILESCC[C@H]1O[C@@H](c2cn3c4c(ncnc24)N=CCC3)[C@]2(C)OC(C)(C)O[C@H]12
InChIInChI=1S/C19H24N4O3/c1-5-12-16-19(4,26-18(2,3)25-16)15(24-12)11-9-23-8-6-7-20-17-14(23)13(11)21-10-22-17/h7,9-10,12,15-16H,5-6,8H2,1-4H3/t12-,15+,16-,19+/m1/s1
InChIKeyQNUPXLHMPNUETH-XIEZEKGWSA-N
MW356.43 g/mol
LogP3.30
Rot. Bonds2

About 3-[(3aS,4S,6R,6aR)-6-ethyl-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-1,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7,9-pentaene

3-[(3aS,4S,6R,6aR)-6-ethyl-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-1,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7,9-pentaene (PubChem CID 58959134) has the molecular formula C19H24N4O3 and a molecular weight of 356.43 g/mol. Its IUPAC name is 3-[(3aS,4S,6R,6aR)-6-ethyl-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-1,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7,9-pentaene.

Molecular Properties

Compound Name3-[(3aS,4S,6R,6aR)-6-ethyl-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-1,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7,9-pentaene
PubChem CID58959134
Molecular FormulaC19H24N4O3
Molecular Weight356.43 g/mol
Exact Mass356.18
IUPAC Name3-[(3aS,4S,6R,6aR)-6-ethyl-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-1,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7,9-pentaene
SMILESCC[C@H]1O[C@@H](c2cn3c4c(ncnc24)N=CCC3)[C@]2(C)OC(C)(C)O[C@H]12
InChIInChI=1S/C19H24N4O3/c1-5-12-16-19(4,26-18(2,3)25-16)15(24-12)11-9-23-8-6-7-20-17-14(23)13(11)21-10-22-17/h7,9-10,12,15-16H,5-6,8H2,1-4H3/t12-,15+,16-,19+/m1/s1
InChIKeyQNUPXLHMPNUETH-XIEZEKGWSA-N
XLogP3.30
TPSA70.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[(3aS,4S,6R,6aR)-6-ethyl-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-1,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7,9-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3aS,4S,6R,6aR)-6-ethyl-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-1,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7,9-pentaene?
The IUPAC name of 3-[(3aS,4S,6R,6aR)-6-ethyl-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-1,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7,9-pentaene (CID 58959134) is 3-[(3aS,4S,6R,6aR)-6-ethyl-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-1,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7,9-pentaene.
What is the SMILES notation for 3-[(3aS,4S,6R,6aR)-6-ethyl-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-1,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7,9-pentaene?
The canonical SMILES for 3-[(3aS,4S,6R,6aR)-6-ethyl-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-1,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7,9-pentaene is CC[C@H]1O[C@@H](c2cn3c4c(ncnc24)N=CCC3)[C@]2(C)OC(C)(C)O[C@H]12.
What is the InChIKey of 3-[(3aS,4S,6R,6aR)-6-ethyl-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-1,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7,9-pentaene?
The InChIKey is QNUPXLHMPNUETH-XIEZEKGWSA-N. The full InChI is InChI=1S/C19H24N4O3/c1-5-12-16-19(4,26-18(2,3)25-16)15(24-12)11-9-23-8-6-7-20-17-14(23)13(11)21-10-22-17/h7,9-10,12,15-16H,5-6,8H2,1-4H3/t12-,15+,16-,19+/m1/s1.
What are the key properties of 3-[(3aS,4S,6R,6aR)-6-ethyl-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-1,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7,9-pentaene?
3-[(3aS,4S,6R,6aR)-6-ethyl-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-1,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7,9-pentaene has a molecular weight of 356.43 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aS,4S,6R,6aR)-6-ethyl-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-1,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7,9-pentaene is sourced from PubChem (CID 58959134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).