[1,3-bis(methoxymethyl)-2-oxo-1,3-diazinan-5-yl] 3-butan-2-ylanthracene-9-carboxylate;[1,3-bis(methoxymethyl)-2-oxo-1,3-diazinan-5-yl] 6-butan-2-ylanthracene-1-carboxylate;[1,3-bis(methoxymethyl)-2-oxo-1,3-diazinan-5-yl] 7-butan-2-ylanthracene-1-carboxylate

C81H96N6O15 — CID 162233475

IUPAC[1,3-bis(methoxymethyl)-2-oxo-1,3-diazinan-5-yl] 3-butan-2-ylanthracene-9-carboxylate;[1,3-bis(methoxymethyl)-2-oxo-1,3-diazinan-5-yl] 6-butan-2-ylanthracene-1-carboxylate;[1,3-bis(methoxymethyl)-2-oxo-1,3-diazinan-5-yl] 7-butan-2-ylanthracene-1-carboxylate
SMILESCCC(C)c1ccc2c(C(=O)OC3CN(COC)C(=O)N(COC)C3)c3ccccc3cc2c1.CCC(C)c1ccc2cc3c(C(=O)OC4CN(COC)C(=O)N(COC)C4)cccc3cc2c1.CCC(C)c1ccc2cc3cccc(C(=O)OC4CN(COC)C(=O)N(COC)C4)c3cc2c1
InChIInChI=1S/3C27H32N2O5/c1-5-18(2)19-9-10-20-13-25-21(12-22(20)11-19)7-6-8-24(25)26(30)34-23-14-28(16-32-3)27(31)29(15-23)17-33-4;1-5-18(2)19-9-10-20-12-21-7-6-8-24(25(21)13-22(20)11-19)26(30)34-23-14-28(16-32-3)27(31)29(15-23)17-33-4;1-5-18(2)19-10-11-24-21(12-19)13-20-8-6-7-9-23(20)25(24)26(30)34-22-14-28(16-32-3)27(31)29(15-22)17-33-4/h2*6-13,18,23H,5,14-17H2,1-4H3;6-13,18,22H,5,14-17H2,1-4H3
InChIKeyZVTDVDMQZXZECJ-UHFFFAOYSA-N
MW1393.69 g/mol
LogP14.93
Rot. Bonds24

About [1,3-bis(methoxymethyl)-2-oxo-1,3-diazinan-5-yl] 3-butan-2-ylanthracene-9-carboxylate;[1,3-bis(methoxymethyl)-2-oxo-1,3-diazinan-5-yl] 6-butan-2-ylanthracene-1-carboxylate;[1,3-bis(methoxymethyl)-2-oxo-1,3-diazinan-5-yl] 7-butan-2-ylanthracene-1-carboxylate

[1,3-bis(methoxymethyl)-2-oxo-1,3-diazinan-5-yl] 3-butan-2-ylanthracene-9-carboxylate;[1,3-bis(methoxymethyl)-2-oxo-1,3-diazinan-5-yl] 6-butan-2-ylanthracene-1-carboxylate;[1,3-bis(methoxymethyl)-2-oxo-1,3-diazinan-5-yl] 7-butan-2-ylanthracene-1-carboxylate (PubChem CID 162233475) has the molecular formula C81H96N6O15 and a molecular weight of 1393.69 g/mol. Its IUPAC name is [1,3-bis(methoxymethyl)-2-oxo-1,3-diazinan-5-yl] 3-butan-2-ylanthracene-9-carboxylate;[1,3-bis(methoxymethyl)-2-oxo-1,3-diazinan-5-yl] 6-butan-2-ylanthracene-1-carboxylate;[1,3-bis(methoxymethyl)-2-oxo-1,3-diazinan-5-yl] 7-butan-2-ylanthracene-1-carboxylate.

Molecular Properties

Compound Name[1,3-bis(methoxymethyl)-2-oxo-1,3-diazinan-5-yl] 3-butan-2-ylanthracene-9-carboxylate;[1,3-bis(methoxymethyl)-2-oxo-1,3-diazinan-5-yl] 6-butan-2-ylanthracene-1-carboxylate;[1,3-bis(methoxymethyl)-2-oxo-1,3-diazinan-5-yl] 7-butan-2-ylanthracene-1-carboxylate
PubChem CID162233475
Molecular FormulaC81H96N6O15
Molecular Weight1393.69 g/mol
Exact Mass1392.69
IUPAC Name[1,3-bis(methoxymethyl)-2-oxo-1,3-diazinan-5-yl] 3-butan-2-ylanthracene-9-carboxylate;[1,3-bis(methoxymethyl)-2-oxo-1,3-diazinan-5-yl] 6-butan-2-ylanthracene-1-carboxylate;[1,3-bis(methoxymethyl)-2-oxo-1,3-diazinan-5-yl] 7-butan-2-ylanthracene-1-carboxylate
SMILESCCC(C)c1ccc2c(C(=O)OC3CN(COC)C(=O)N(COC)C3)c3ccccc3cc2c1.CCC(C)c1ccc2cc3c(C(=O)OC4CN(COC)C(=O)N(COC)C4)cccc3cc2c1.CCC(C)c1ccc2cc3cccc(C(=O)OC4CN(COC)C(=O)N(COC)C4)c3cc2c1
InChIInChI=1S/3C27H32N2O5/c1-5-18(2)19-9-10-20-13-25-21(12-22(20)11-19)7-6-8-24(25)26(30)34-23-14-28(16-32-3)27(31)29(15-23)17-33-4;1-5-18(2)19-9-10-20-12-21-7-6-8-24(25(21)13-22(20)11-19)26(30)34-23-14-28(16-32-3)27(31)29(15-23)17-33-4;1-5-18(2)19-10-11-24-21(12-19)13-20-8-6-7-9-23(20)25(24)26(30)34-22-14-28(16-32-3)27(31)29(15-22)17-33-4/h2*6-13,18,23H,5,14-17H2,1-4H3;6-13,18,22H,5,14-17H2,1-4H3
InChIKeyZVTDVDMQZXZECJ-UHFFFAOYSA-N
XLogP14.93
TPSA204.93 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds24
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001393.69
LogP ≤ 514.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze [1,3-bis(methoxymethyl)-2-oxo-1,3-diazinan-5-yl] 3-butan-2-ylanthracene-9-carboxylate;[1,3-bis(methoxymethyl)-2-oxo-1,3-diazinan-5-yl] 6-butan-2-ylanthracene-1-carboxylate;[1,3-bis(methoxymethyl)-2-oxo-1,3-diazinan-5-yl] 7-butan-2-ylanthracene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1,3-bis(methoxymethyl)-2-oxo-1,3-diazinan-5-yl] 3-butan-2-ylanthracene-9-carboxylate;[1,3-bis(methoxymethyl)-2-oxo-1,3-diazinan-5-yl] 6-butan-2-ylanthracene-1-carboxylate;[1,3-bis(methoxymethyl)-2-oxo-1,3-diazinan-5-yl] 7-butan-2-ylanthracene-1-carboxylate?
The IUPAC name of [1,3-bis(methoxymethyl)-2-oxo-1,3-diazinan-5-yl] 3-butan-2-ylanthracene-9-carboxylate;[1,3-bis(methoxymethyl)-2-oxo-1,3-diazinan-5-yl] 6-butan-2-ylanthracene-1-carboxylate;[1,3-bis(methoxymethyl)-2-oxo-1,3-diazinan-5-yl] 7-butan-2-ylanthracene-1-carboxylate (CID 162233475) is [1,3-bis(methoxymethyl)-2-oxo-1,3-diazinan-5-yl] 3-butan-2-ylanthracene-9-carboxylate;[1,3-bis(methoxymethyl)-2-oxo-1,3-diazinan-5-yl] 6-butan-2-ylanthracene-1-carboxylate;[1,3-bis(methoxymethyl)-2-oxo-1,3-diazinan-5-yl] 7-butan-2-ylanthracene-1-carboxylate.
What is the SMILES notation for [1,3-bis(methoxymethyl)-2-oxo-1,3-diazinan-5-yl] 3-butan-2-ylanthracene-9-carboxylate;[1,3-bis(methoxymethyl)-2-oxo-1,3-diazinan-5-yl] 6-butan-2-ylanthracene-1-carboxylate;[1,3-bis(methoxymethyl)-2-oxo-1,3-diazinan-5-yl] 7-butan-2-ylanthracene-1-carboxylate?
The canonical SMILES for [1,3-bis(methoxymethyl)-2-oxo-1,3-diazinan-5-yl] 3-butan-2-ylanthracene-9-carboxylate;[1,3-bis(methoxymethyl)-2-oxo-1,3-diazinan-5-yl] 6-butan-2-ylanthracene-1-carboxylate;[1,3-bis(methoxymethyl)-2-oxo-1,3-diazinan-5-yl] 7-butan-2-ylanthracene-1-carboxylate is CCC(C)c1ccc2c(C(=O)OC3CN(COC)C(=O)N(COC)C3)c3ccccc3cc2c1.CCC(C)c1ccc2cc3c(C(=O)OC4CN(COC)C(=O)N(COC)C4)cccc3cc2c1.CCC(C)c1ccc2cc3cccc(C(=O)OC4CN(COC)C(=O)N(COC)C4)c3cc2c1.
What is the InChIKey of [1,3-bis(methoxymethyl)-2-oxo-1,3-diazinan-5-yl] 3-butan-2-ylanthracene-9-carboxylate;[1,3-bis(methoxymethyl)-2-oxo-1,3-diazinan-5-yl] 6-butan-2-ylanthracene-1-carboxylate;[1,3-bis(methoxymethyl)-2-oxo-1,3-diazinan-5-yl] 7-butan-2-ylanthracene-1-carboxylate?
The InChIKey is ZVTDVDMQZXZECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C27H32N2O5/c1-5-18(2)19-9-10-20-13-25-21(12-22(20)11-19)7-6-8-24(25)26(30)34-23-14-28(16-32-3)27(31)29(15-23)17-33-4;1-5-18(2)19-9-10-20-12-21-7-6-8-24(25(21)13-22(20)11-19)26(30)34-23-14-28(16-32-3)27(31)29(15-23)17-33-4;1-5-18(2)19-10-11-24-21(12-19)13-20-8-6-7-9-23(20)25(24)26(30)34-22-14-28(16-32-3)27(31)29(15-22)17-33-4/h2*6-13,18,23H,5,14-17H2,1-4H3;6-13,18,22H,5,14-17H2,1-4H3.
What are the key properties of [1,3-bis(methoxymethyl)-2-oxo-1,3-diazinan-5-yl] 3-butan-2-ylanthracene-9-carboxylate;[1,3-bis(methoxymethyl)-2-oxo-1,3-diazinan-5-yl] 6-butan-2-ylanthracene-1-carboxylate;[1,3-bis(methoxymethyl)-2-oxo-1,3-diazinan-5-yl] 7-butan-2-ylanthracene-1-carboxylate?
[1,3-bis(methoxymethyl)-2-oxo-1,3-diazinan-5-yl] 3-butan-2-ylanthracene-9-carboxylate;[1,3-bis(methoxymethyl)-2-oxo-1,3-diazinan-5-yl] 6-butan-2-ylanthracene-1-carboxylate;[1,3-bis(methoxymethyl)-2-oxo-1,3-diazinan-5-yl] 7-butan-2-ylanthracene-1-carboxylate has a molecular weight of 1393.69 g/mol, XLogP of 14.93, 24 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-bis(methoxymethyl)-2-oxo-1,3-diazinan-5-yl] 3-butan-2-ylanthracene-9-carboxylate;[1,3-bis(methoxymethyl)-2-oxo-1,3-diazinan-5-yl] 6-butan-2-ylanthracene-1-carboxylate;[1,3-bis(methoxymethyl)-2-oxo-1,3-diazinan-5-yl] 7-butan-2-ylanthracene-1-carboxylate is sourced from PubChem (CID 162233475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).