methyl (6R)-9-(1,1,2,2,3,3-hexadeuterio-3-methoxypropoxy)-10-(methoxymethyl)-3,3-dimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylate

C25H32N2O6 — CID 140905854

IUPACmethyl (6R)-9-(1,1,2,2,3,3-hexadeuterio-3-methoxypropoxy)-10-(methoxymethyl)-3,3-dimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylate
SMILES[2H]C([2H])(OC)C([2H])([2H])C([2H])([2H])Oc1cc2c(cc1COC)-c1cc(=O)c(C(=O)OC)cn1N1[C@@H]2CCC1(C)C
InChIInChI=1S/C25H32N2O6/c1-25(2)8-7-20-18-12-23(33-10-6-9-30-3)16(15-31-4)11-17(18)21-13-22(28)19(24(29)32-5)14-26(21)27(20)25/h11-14,20H,6-10,15H2,1-5H3/t20-/m1/s1/i6D2,9D2,10D2
InChIKeyQFQOVGWLNMYPIZ-LLRDPUESSA-N
MW462.58 g/mol
LogP3.43
Rot. Bonds8

About methyl (6R)-9-(1,1,2,2,3,3-hexadeuterio-3-methoxypropoxy)-10-(methoxymethyl)-3,3-dimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylate

methyl (6R)-9-(1,1,2,2,3,3-hexadeuterio-3-methoxypropoxy)-10-(methoxymethyl)-3,3-dimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylate (PubChem CID 140905854) has the molecular formula C25H32N2O6 and a molecular weight of 462.58 g/mol. Its IUPAC name is methyl (6R)-9-(1,1,2,2,3,3-hexadeuterio-3-methoxypropoxy)-10-(methoxymethyl)-3,3-dimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylate.

Molecular Properties

Compound Namemethyl (6R)-9-(1,1,2,2,3,3-hexadeuterio-3-methoxypropoxy)-10-(methoxymethyl)-3,3-dimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylate
PubChem CID140905854
Molecular FormulaC25H32N2O6
Molecular Weight462.58 g/mol
Exact Mass462.26
IUPAC Namemethyl (6R)-9-(1,1,2,2,3,3-hexadeuterio-3-methoxypropoxy)-10-(methoxymethyl)-3,3-dimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylate
SMILES[2H]C([2H])(OC)C([2H])([2H])C([2H])([2H])Oc1cc2c(cc1COC)-c1cc(=O)c(C(=O)OC)cn1N1[C@@H]2CCC1(C)C
InChIInChI=1S/C25H32N2O6/c1-25(2)8-7-20-18-12-23(33-10-6-9-30-3)16(15-31-4)11-17(18)21-13-22(28)19(24(29)32-5)14-26(21)27(20)25/h11-14,20H,6-10,15H2,1-5H3/t20-/m1/s1/i6D2,9D2,10D2
InChIKeyQFQOVGWLNMYPIZ-LLRDPUESSA-N
XLogP3.43
TPSA79.23 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl (6R)-9-(1,1,2,2,3,3-hexadeuterio-3-methoxypropoxy)-10-(methoxymethyl)-3,3-dimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (6R)-9-(1,1,2,2,3,3-hexadeuterio-3-methoxypropoxy)-10-(methoxymethyl)-3,3-dimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylate?
The IUPAC name of methyl (6R)-9-(1,1,2,2,3,3-hexadeuterio-3-methoxypropoxy)-10-(methoxymethyl)-3,3-dimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylate (CID 140905854) is methyl (6R)-9-(1,1,2,2,3,3-hexadeuterio-3-methoxypropoxy)-10-(methoxymethyl)-3,3-dimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylate.
What is the SMILES notation for methyl (6R)-9-(1,1,2,2,3,3-hexadeuterio-3-methoxypropoxy)-10-(methoxymethyl)-3,3-dimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylate?
The canonical SMILES for methyl (6R)-9-(1,1,2,2,3,3-hexadeuterio-3-methoxypropoxy)-10-(methoxymethyl)-3,3-dimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylate is [2H]C([2H])(OC)C([2H])([2H])C([2H])([2H])Oc1cc2c(cc1COC)-c1cc(=O)c(C(=O)OC)cn1N1[C@@H]2CCC1(C)C.
What is the InChIKey of methyl (6R)-9-(1,1,2,2,3,3-hexadeuterio-3-methoxypropoxy)-10-(methoxymethyl)-3,3-dimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylate?
The InChIKey is QFQOVGWLNMYPIZ-LLRDPUESSA-N. The full InChI is InChI=1S/C25H32N2O6/c1-25(2)8-7-20-18-12-23(33-10-6-9-30-3)16(15-31-4)11-17(18)21-13-22(28)19(24(29)32-5)14-26(21)27(20)25/h11-14,20H,6-10,15H2,1-5H3/t20-/m1/s1/i6D2,9D2,10D2.
What are the key properties of methyl (6R)-9-(1,1,2,2,3,3-hexadeuterio-3-methoxypropoxy)-10-(methoxymethyl)-3,3-dimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylate?
methyl (6R)-9-(1,1,2,2,3,3-hexadeuterio-3-methoxypropoxy)-10-(methoxymethyl)-3,3-dimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylate has a molecular weight of 462.58 g/mol, XLogP of 3.43, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R)-9-(1,1,2,2,3,3-hexadeuterio-3-methoxypropoxy)-10-(methoxymethyl)-3,3-dimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylate is sourced from PubChem (CID 140905854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).