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

C27H32N2O5 — CID 58070662

IUPAC[1,3-bis(methoxymethyl)-2-oxo-1,3-diazinan-5-yl] 7-butan-2-ylanthracene-2-carboxylate
SMILESCCC(C)c1ccc2cc3ccc(C(=O)OC4CN(COC)C(=O)N(COC)C4)cc3cc2c1
InChIInChI=1S/C27H32N2O5/c1-5-18(2)19-6-7-20-11-21-8-9-22(12-24(21)13-23(20)10-19)26(30)34-25-14-28(16-32-3)27(31)29(15-25)17-33-4/h6-13,18,25H,5,14-17H2,1-4H3
InChIKeyZSLFAPYWCPVYRR-UHFFFAOYSA-N
MW464.56 g/mol
LogP4.98
Rot. Bonds8

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

[1,3-bis(methoxymethyl)-2-oxo-1,3-diazinan-5-yl] 7-butan-2-ylanthracene-2-carboxylate (PubChem CID 58070662) has the molecular formula C27H32N2O5 and a molecular weight of 464.56 g/mol. Its IUPAC name is [1,3-bis(methoxymethyl)-2-oxo-1,3-diazinan-5-yl] 7-butan-2-ylanthracene-2-carboxylate.

Molecular Properties

Compound Name[1,3-bis(methoxymethyl)-2-oxo-1,3-diazinan-5-yl] 7-butan-2-ylanthracene-2-carboxylate
PubChem CID58070662
Molecular FormulaC27H32N2O5
Molecular Weight464.56 g/mol
Exact Mass464.23
IUPAC Name[1,3-bis(methoxymethyl)-2-oxo-1,3-diazinan-5-yl] 7-butan-2-ylanthracene-2-carboxylate
SMILESCCC(C)c1ccc2cc3ccc(C(=O)OC4CN(COC)C(=O)N(COC)C4)cc3cc2c1
InChIInChI=1S/C27H32N2O5/c1-5-18(2)19-6-7-20-11-21-8-9-22(12-24(21)13-23(20)10-19)26(30)34-25-14-28(16-32-3)27(31)29(15-25)17-33-4/h6-13,18,25H,5,14-17H2,1-4H3
InChIKeyZSLFAPYWCPVYRR-UHFFFAOYSA-N
XLogP4.98
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1,3-bis(methoxymethyl)-2-oxo-1,3-diazinan-5-yl] 7-butan-2-ylanthracene-2-carboxylate?
The IUPAC name of [1,3-bis(methoxymethyl)-2-oxo-1,3-diazinan-5-yl] 7-butan-2-ylanthracene-2-carboxylate (CID 58070662) is [1,3-bis(methoxymethyl)-2-oxo-1,3-diazinan-5-yl] 7-butan-2-ylanthracene-2-carboxylate.
What is the SMILES notation for [1,3-bis(methoxymethyl)-2-oxo-1,3-diazinan-5-yl] 7-butan-2-ylanthracene-2-carboxylate?
The canonical SMILES for [1,3-bis(methoxymethyl)-2-oxo-1,3-diazinan-5-yl] 7-butan-2-ylanthracene-2-carboxylate is CCC(C)c1ccc2cc3ccc(C(=O)OC4CN(COC)C(=O)N(COC)C4)cc3cc2c1.
What is the InChIKey of [1,3-bis(methoxymethyl)-2-oxo-1,3-diazinan-5-yl] 7-butan-2-ylanthracene-2-carboxylate?
The InChIKey is ZSLFAPYWCPVYRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O5/c1-5-18(2)19-6-7-20-11-21-8-9-22(12-24(21)13-23(20)10-19)26(30)34-25-14-28(16-32-3)27(31)29(15-25)17-33-4/h6-13,18,25H,5,14-17H2,1-4H3.
What are the key properties of [1,3-bis(methoxymethyl)-2-oxo-1,3-diazinan-5-yl] 7-butan-2-ylanthracene-2-carboxylate?
[1,3-bis(methoxymethyl)-2-oxo-1,3-diazinan-5-yl] 7-butan-2-ylanthracene-2-carboxylate has a molecular weight of 464.56 g/mol, XLogP of 4.98, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-bis(methoxymethyl)-2-oxo-1,3-diazinan-5-yl] 7-butan-2-ylanthracene-2-carboxylate is sourced from PubChem (CID 58070662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).