(2-hydroxy-1-methyl-16-oxo-6-propan-2-yl-5,9,15-trioxahexacyclo[10.7.0.02,8.04,6.08,10.013,17]nonadec-13(17)-en-7-yl) 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate

C26H29N5O8 — CID 121297922

IUPAC(2-hydroxy-1-methyl-16-oxo-6-propan-2-yl-5,9,15-trioxahexacyclo[10.7.0.02,8.04,6.08,10.013,17]nonadec-13(17)-en-7-yl) 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate
SMILESCC(C)C12OC1CC1(O)C3(C)CCC4=C(COC4=O)C3CC3OC31C2OC(=O)c1ncn2c(=O)n(C)nnc12
InChIInChI=1S/C26H29N5O8/c1-11(2)25-16(38-25)8-24(35)23(3)6-5-12-13(9-36-19(12)32)14(23)7-15-26(24,39-15)21(25)37-20(33)17-18-28-29-30(4)22(34)31(18)10-27-17/h10-11,14-16,21,35H,5-9H2,1-4H3
InChIKeyBOAALLLUPRIAFM-UHFFFAOYSA-N
MW539.55 g/mol
LogP0.09
Rot. Bonds3

About (2-hydroxy-1-methyl-16-oxo-6-propan-2-yl-5,9,15-trioxahexacyclo[10.7.0.02,8.04,6.08,10.013,17]nonadec-13(17)-en-7-yl) 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate

(2-hydroxy-1-methyl-16-oxo-6-propan-2-yl-5,9,15-trioxahexacyclo[10.7.0.02,8.04,6.08,10.013,17]nonadec-13(17)-en-7-yl) 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate (PubChem CID 121297922) has the molecular formula C26H29N5O8 and a molecular weight of 539.55 g/mol. Its IUPAC name is (2-hydroxy-1-methyl-16-oxo-6-propan-2-yl-5,9,15-trioxahexacyclo[10.7.0.02,8.04,6.08,10.013,17]nonadec-13(17)-en-7-yl) 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate.

Molecular Properties

Compound Name(2-hydroxy-1-methyl-16-oxo-6-propan-2-yl-5,9,15-trioxahexacyclo[10.7.0.02,8.04,6.08,10.013,17]nonadec-13(17)-en-7-yl) 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate
PubChem CID121297922
Molecular FormulaC26H29N5O8
Molecular Weight539.55 g/mol
Exact Mass539.20
IUPAC Name(2-hydroxy-1-methyl-16-oxo-6-propan-2-yl-5,9,15-trioxahexacyclo[10.7.0.02,8.04,6.08,10.013,17]nonadec-13(17)-en-7-yl) 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate
SMILESCC(C)C12OC1CC1(O)C3(C)CCC4=C(COC4=O)C3CC3OC31C2OC(=O)c1ncn2c(=O)n(C)nnc12
InChIInChI=1S/C26H29N5O8/c1-11(2)25-16(38-25)8-24(35)23(3)6-5-12-13(9-36-19(12)32)14(23)7-15-26(24,39-15)21(25)37-20(33)17-18-28-29-30(4)22(34)31(18)10-27-17/h10-11,14-16,21,35H,5-9H2,1-4H3
InChIKeyBOAALLLUPRIAFM-UHFFFAOYSA-N
XLogP0.09
TPSA162.97 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.55
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-1-methyl-16-oxo-6-propan-2-yl-5,9,15-trioxahexacyclo[10.7.0.02,8.04,6.08,10.013,17]nonadec-13(17)-en-7-yl) 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate?
The IUPAC name of (2-hydroxy-1-methyl-16-oxo-6-propan-2-yl-5,9,15-trioxahexacyclo[10.7.0.02,8.04,6.08,10.013,17]nonadec-13(17)-en-7-yl) 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate (CID 121297922) is (2-hydroxy-1-methyl-16-oxo-6-propan-2-yl-5,9,15-trioxahexacyclo[10.7.0.02,8.04,6.08,10.013,17]nonadec-13(17)-en-7-yl) 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate.
What is the SMILES notation for (2-hydroxy-1-methyl-16-oxo-6-propan-2-yl-5,9,15-trioxahexacyclo[10.7.0.02,8.04,6.08,10.013,17]nonadec-13(17)-en-7-yl) 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate?
The canonical SMILES for (2-hydroxy-1-methyl-16-oxo-6-propan-2-yl-5,9,15-trioxahexacyclo[10.7.0.02,8.04,6.08,10.013,17]nonadec-13(17)-en-7-yl) 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate is CC(C)C12OC1CC1(O)C3(C)CCC4=C(COC4=O)C3CC3OC31C2OC(=O)c1ncn2c(=O)n(C)nnc12.
What is the InChIKey of (2-hydroxy-1-methyl-16-oxo-6-propan-2-yl-5,9,15-trioxahexacyclo[10.7.0.02,8.04,6.08,10.013,17]nonadec-13(17)-en-7-yl) 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate?
The InChIKey is BOAALLLUPRIAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O8/c1-11(2)25-16(38-25)8-24(35)23(3)6-5-12-13(9-36-19(12)32)14(23)7-15-26(24,39-15)21(25)37-20(33)17-18-28-29-30(4)22(34)31(18)10-27-17/h10-11,14-16,21,35H,5-9H2,1-4H3.
What are the key properties of (2-hydroxy-1-methyl-16-oxo-6-propan-2-yl-5,9,15-trioxahexacyclo[10.7.0.02,8.04,6.08,10.013,17]nonadec-13(17)-en-7-yl) 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate?
(2-hydroxy-1-methyl-16-oxo-6-propan-2-yl-5,9,15-trioxahexacyclo[10.7.0.02,8.04,6.08,10.013,17]nonadec-13(17)-en-7-yl) 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate has a molecular weight of 539.55 g/mol, XLogP of 0.09, 3 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-1-methyl-16-oxo-6-propan-2-yl-5,9,15-trioxahexacyclo[10.7.0.02,8.04,6.08,10.013,17]nonadec-13(17)-en-7-yl) 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate is sourced from PubChem (CID 121297922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).