methyl 2-(11,12-dimethyl-7,14-dioxo-1,3,5,8,12-pentazatricyclo[6.5.1.02,6]tetradec-3-en-5-yl)acetate

C14H21N5O4 — CID 123980053

IUPACmethyl 2-(11,12-dimethyl-7,14-dioxo-1,3,5,8,12-pentazatricyclo[6.5.1.02,6]tetradec-3-en-5-yl)acetate
SMILESCOC(=O)CN1C=NC2C1C(=O)N1CCC(C)N(C)CN2C1=O
InChIInChI=1S/C14H21N5O4/c1-9-4-5-18-13(21)11-12(19(14(18)22)8-16(9)2)15-7-17(11)6-10(20)23-3/h7,9,11-12H,4-6,8H2,1-3H3
InChIKeyBAPJLDNHMBQLCQ-UHFFFAOYSA-N
MW323.35 g/mol
LogP-0.86
Rot. Bonds2

About methyl 2-(11,12-dimethyl-7,14-dioxo-1,3,5,8,12-pentazatricyclo[6.5.1.02,6]tetradec-3-en-5-yl)acetate

methyl 2-(11,12-dimethyl-7,14-dioxo-1,3,5,8,12-pentazatricyclo[6.5.1.02,6]tetradec-3-en-5-yl)acetate (PubChem CID 123980053) has the molecular formula C14H21N5O4 and a molecular weight of 323.35 g/mol. Its IUPAC name is methyl 2-(11,12-dimethyl-7,14-dioxo-1,3,5,8,12-pentazatricyclo[6.5.1.02,6]tetradec-3-en-5-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(11,12-dimethyl-7,14-dioxo-1,3,5,8,12-pentazatricyclo[6.5.1.02,6]tetradec-3-en-5-yl)acetate
PubChem CID123980053
Molecular FormulaC14H21N5O4
Molecular Weight323.35 g/mol
Exact Mass323.16
IUPAC Namemethyl 2-(11,12-dimethyl-7,14-dioxo-1,3,5,8,12-pentazatricyclo[6.5.1.02,6]tetradec-3-en-5-yl)acetate
SMILESCOC(=O)CN1C=NC2C1C(=O)N1CCC(C)N(C)CN2C1=O
InChIInChI=1S/C14H21N5O4/c1-9-4-5-18-13(21)11-12(19(14(18)22)8-16(9)2)15-7-17(11)6-10(20)23-3/h7,9,11-12H,4-6,8H2,1-3H3
InChIKeyBAPJLDNHMBQLCQ-UHFFFAOYSA-N
XLogP-0.86
TPSA85.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 5-0.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-(11,12-dimethyl-7,14-dioxo-1,3,5,8,12-pentazatricyclo[6.5.1.02,6]tetradec-3-en-5-yl)acetate with MolForge

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Related Compounds

methyl (2S)-2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)propanoate
CID 118472145
Methyl 2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)propanoate
CID 118472146
Methyl 2-[8-(dimethylamino)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetate
CID 45053491
Methyl 2-(3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)acetate
CID 167999631
methyl (2S)-2-(3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)propanoate
CID 178188745

Frequently Asked Questions

What is the IUPAC name of methyl 2-(11,12-dimethyl-7,14-dioxo-1,3,5,8,12-pentazatricyclo[6.5.1.02,6]tetradec-3-en-5-yl)acetate?
The IUPAC name of methyl 2-(11,12-dimethyl-7,14-dioxo-1,3,5,8,12-pentazatricyclo[6.5.1.02,6]tetradec-3-en-5-yl)acetate (CID 123980053) is methyl 2-(11,12-dimethyl-7,14-dioxo-1,3,5,8,12-pentazatricyclo[6.5.1.02,6]tetradec-3-en-5-yl)acetate.
What is the SMILES notation for methyl 2-(11,12-dimethyl-7,14-dioxo-1,3,5,8,12-pentazatricyclo[6.5.1.02,6]tetradec-3-en-5-yl)acetate?
The canonical SMILES for methyl 2-(11,12-dimethyl-7,14-dioxo-1,3,5,8,12-pentazatricyclo[6.5.1.02,6]tetradec-3-en-5-yl)acetate is COC(=O)CN1C=NC2C1C(=O)N1CCC(C)N(C)CN2C1=O.
What is the InChIKey of methyl 2-(11,12-dimethyl-7,14-dioxo-1,3,5,8,12-pentazatricyclo[6.5.1.02,6]tetradec-3-en-5-yl)acetate?
The InChIKey is BAPJLDNHMBQLCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O4/c1-9-4-5-18-13(21)11-12(19(14(18)22)8-16(9)2)15-7-17(11)6-10(20)23-3/h7,9,11-12H,4-6,8H2,1-3H3.
What are the key properties of methyl 2-(11,12-dimethyl-7,14-dioxo-1,3,5,8,12-pentazatricyclo[6.5.1.02,6]tetradec-3-en-5-yl)acetate?
methyl 2-(11,12-dimethyl-7,14-dioxo-1,3,5,8,12-pentazatricyclo[6.5.1.02,6]tetradec-3-en-5-yl)acetate has a molecular weight of 323.35 g/mol, XLogP of -0.86, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(11,12-dimethyl-7,14-dioxo-1,3,5,8,12-pentazatricyclo[6.5.1.02,6]tetradec-3-en-5-yl)acetate is sourced from PubChem (CID 123980053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).