[8-methyl-5-(oxolan-2-ylmethyl)-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] acetate

C20H20N4O3 — CID 4242870

IUPAC[8-methyl-5-(oxolan-2-ylmethyl)-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] acetate
SMILESCC(=O)Oc1cn(CC2CCCO2)c2nc(C)n3c4ccccc4nc3c12
InChIInChI=1S/C20H20N4O3/c1-12-21-19-18(20-22-15-7-3-4-8-16(15)24(12)20)17(27-13(2)25)11-23(19)10-14-6-5-9-26-14/h3-4,7-8,11,14H,5-6,9-10H2,1-2H3
InChIKeyZKBJQOJOGPTJKF-UHFFFAOYSA-N
MW364.41 g/mol
LogP3.25
Rot. Bonds3

About [8-methyl-5-(oxolan-2-ylmethyl)-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] acetate

[8-methyl-5-(oxolan-2-ylmethyl)-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] acetate (PubChem CID 4242870) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is [8-methyl-5-(oxolan-2-ylmethyl)-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] acetate.

Molecular Properties

Compound Name[8-methyl-5-(oxolan-2-ylmethyl)-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] acetate
PubChem CID4242870
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Name[8-methyl-5-(oxolan-2-ylmethyl)-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] acetate
SMILESCC(=O)Oc1cn(CC2CCCO2)c2nc(C)n3c4ccccc4nc3c12
InChIInChI=1S/C20H20N4O3/c1-12-21-19-18(20-22-15-7-3-4-8-16(15)24(12)20)17(27-13(2)25)11-23(19)10-14-6-5-9-26-14/h3-4,7-8,11,14H,5-6,9-10H2,1-2H3
InChIKeyZKBJQOJOGPTJKF-UHFFFAOYSA-N
XLogP3.25
TPSA70.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [8-methyl-5-(oxolan-2-ylmethyl)-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [8-methyl-5-(oxolan-2-ylmethyl)-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] acetate?
The IUPAC name of [8-methyl-5-(oxolan-2-ylmethyl)-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] acetate (CID 4242870) is [8-methyl-5-(oxolan-2-ylmethyl)-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] acetate.
What is the SMILES notation for [8-methyl-5-(oxolan-2-ylmethyl)-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] acetate?
The canonical SMILES for [8-methyl-5-(oxolan-2-ylmethyl)-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] acetate is CC(=O)Oc1cn(CC2CCCO2)c2nc(C)n3c4ccccc4nc3c12.
What is the InChIKey of [8-methyl-5-(oxolan-2-ylmethyl)-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] acetate?
The InChIKey is ZKBJQOJOGPTJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-12-21-19-18(20-22-15-7-3-4-8-16(15)24(12)20)17(27-13(2)25)11-23(19)10-14-6-5-9-26-14/h3-4,7-8,11,14H,5-6,9-10H2,1-2H3.
What are the key properties of [8-methyl-5-(oxolan-2-ylmethyl)-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] acetate?
[8-methyl-5-(oxolan-2-ylmethyl)-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] acetate has a molecular weight of 364.41 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [8-methyl-5-(oxolan-2-ylmethyl)-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] acetate is sourced from PubChem (CID 4242870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).