methyl 10-acetyl-3-methyl-9-(2-methylprop-1-enyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxylate

C20H24N2O3 — CID 626735

IUPACmethyl 10-acetyl-3-methyl-9-(2-methylprop-1-enyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxylate
SMILESCOC(=O)C1Cc2cn(C)c3cccc(c23)C(C=C(C)C)N1C(C)=O
InChIInChI=1S/C20H24N2O3/c1-12(2)9-17-15-7-6-8-16-19(15)14(11-21(16)4)10-18(20(24)25-5)22(17)13(3)23/h6-9,11,17-18H,10H2,1-5H3
InChIKeyDVXFZSCFBFZWHI-UHFFFAOYSA-N
MW340.42 g/mol
LogP3.13
Rot. Bonds2

About methyl 10-acetyl-3-methyl-9-(2-methylprop-1-enyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxylate

methyl 10-acetyl-3-methyl-9-(2-methylprop-1-enyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxylate (PubChem CID 626735) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is methyl 10-acetyl-3-methyl-9-(2-methylprop-1-enyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxylate.

Molecular Properties

Compound Namemethyl 10-acetyl-3-methyl-9-(2-methylprop-1-enyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxylate
PubChem CID626735
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Namemethyl 10-acetyl-3-methyl-9-(2-methylprop-1-enyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxylate
SMILESCOC(=O)C1Cc2cn(C)c3cccc(c23)C(C=C(C)C)N1C(C)=O
InChIInChI=1S/C20H24N2O3/c1-12(2)9-17-15-7-6-8-16-19(15)14(11-21(16)4)10-18(20(24)25-5)22(17)13(3)23/h6-9,11,17-18H,10H2,1-5H3
InChIKeyDVXFZSCFBFZWHI-UHFFFAOYSA-N
XLogP3.13
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 10-acetyl-3-methyl-9-(2-methylprop-1-enyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 10-acetyl-3-methyl-9-(2-methylprop-1-enyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxylate?
The IUPAC name of methyl 10-acetyl-3-methyl-9-(2-methylprop-1-enyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxylate (CID 626735) is methyl 10-acetyl-3-methyl-9-(2-methylprop-1-enyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxylate.
What is the SMILES notation for methyl 10-acetyl-3-methyl-9-(2-methylprop-1-enyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxylate?
The canonical SMILES for methyl 10-acetyl-3-methyl-9-(2-methylprop-1-enyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxylate is COC(=O)C1Cc2cn(C)c3cccc(c23)C(C=C(C)C)N1C(C)=O.
What is the InChIKey of methyl 10-acetyl-3-methyl-9-(2-methylprop-1-enyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxylate?
The InChIKey is DVXFZSCFBFZWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3/c1-12(2)9-17-15-7-6-8-16-19(15)14(11-21(16)4)10-18(20(24)25-5)22(17)13(3)23/h6-9,11,17-18H,10H2,1-5H3.
What are the key properties of methyl 10-acetyl-3-methyl-9-(2-methylprop-1-enyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxylate?
methyl 10-acetyl-3-methyl-9-(2-methylprop-1-enyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxylate has a molecular weight of 340.42 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 10-acetyl-3-methyl-9-(2-methylprop-1-enyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxylate is sourced from PubChem (CID 626735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).