2'-methoxy-10'-methylspiro[1,3-dioxane-2,9'-acridine];2'-methoxy-10'-methylspiro[1,3-dioxepane-2,9'-acridine];2,9,9-trimethoxy-10-methylacridine

C54H59N3O9 — CID 142285907

IUPAC2'-methoxy-10'-methylspiro[1,3-dioxane-2,9'-acridine];2'-methoxy-10'-methylspiro[1,3-dioxepane-2,9'-acridine];2,9,9-trimethoxy-10-methylacridine
SMILESCOc1ccc2c(c1)C(OC)(OC)c1ccccc1N2C.COc1ccc2c(c1)C1(OCCCCO1)c1ccccc1N2C.COc1ccc2c(c1)C1(OCCCO1)c1ccccc1N2C
InChIInChI=1S/C19H21NO3.C18H19NO3.C17H19NO3/c1-20-17-8-4-3-7-15(17)19(22-11-5-6-12-23-19)16-13-14(21-2)9-10-18(16)20;1-19-16-7-4-3-6-14(16)18(21-10-5-11-22-18)15-12-13(20-2)8-9-17(15)19;1-18-15-8-6-5-7-13(15)17(20-3,21-4)14-11-12(19-2)9-10-16(14)18/h3-4,7-10,13H,5-6,11-12H2,1-2H3;3-4,6-9,12H,5,10-11H2,1-2H3;5-11H,1-4H3
InChIKeyBGFIBCIEGONIBD-UHFFFAOYSA-N
MW894.08 g/mol
LogP10.49
Rot. Bonds5

About 2'-methoxy-10'-methylspiro[1,3-dioxane-2,9'-acridine];2'-methoxy-10'-methylspiro[1,3-dioxepane-2,9'-acridine];2,9,9-trimethoxy-10-methylacridine

2'-methoxy-10'-methylspiro[1,3-dioxane-2,9'-acridine];2'-methoxy-10'-methylspiro[1,3-dioxepane-2,9'-acridine];2,9,9-trimethoxy-10-methylacridine (PubChem CID 142285907) has the molecular formula C54H59N3O9 and a molecular weight of 894.08 g/mol. Its IUPAC name is 2'-methoxy-10'-methylspiro[1,3-dioxane-2,9'-acridine];2'-methoxy-10'-methylspiro[1,3-dioxepane-2,9'-acridine];2,9,9-trimethoxy-10-methylacridine.

Molecular Properties

Compound Name2'-methoxy-10'-methylspiro[1,3-dioxane-2,9'-acridine];2'-methoxy-10'-methylspiro[1,3-dioxepane-2,9'-acridine];2,9,9-trimethoxy-10-methylacridine
PubChem CID142285907
Molecular FormulaC54H59N3O9
Molecular Weight894.08 g/mol
Exact Mass893.43
IUPAC Name2'-methoxy-10'-methylspiro[1,3-dioxane-2,9'-acridine];2'-methoxy-10'-methylspiro[1,3-dioxepane-2,9'-acridine];2,9,9-trimethoxy-10-methylacridine
SMILESCOc1ccc2c(c1)C(OC)(OC)c1ccccc1N2C.COc1ccc2c(c1)C1(OCCCCO1)c1ccccc1N2C.COc1ccc2c(c1)C1(OCCCO1)c1ccccc1N2C
InChIInChI=1S/C19H21NO3.C18H19NO3.C17H19NO3/c1-20-17-8-4-3-7-15(17)19(22-11-5-6-12-23-19)16-13-14(21-2)9-10-18(16)20;1-19-16-7-4-3-6-14(16)18(21-10-5-11-22-18)15-12-13(20-2)8-9-17(15)19;1-18-15-8-6-5-7-13(15)17(20-3,21-4)14-11-12(19-2)9-10-16(14)18/h3-4,7-10,13H,5-6,11-12H2,1-2H3;3-4,6-9,12H,5,10-11H2,1-2H3;5-11H,1-4H3
InChIKeyBGFIBCIEGONIBD-UHFFFAOYSA-N
XLogP10.49
TPSA92.79 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500894.08
LogP ≤ 510.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2'-methoxy-10'-methylspiro[1,3-dioxane-2,9'-acridine];2'-methoxy-10'-methylspiro[1,3-dioxepane-2,9'-acridine];2,9,9-trimethoxy-10-methylacridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2'-methoxy-10'-methylspiro[1,3-dioxane-2,9'-acridine];2'-methoxy-10'-methylspiro[1,3-dioxepane-2,9'-acridine];2,9,9-trimethoxy-10-methylacridine?
The IUPAC name of 2'-methoxy-10'-methylspiro[1,3-dioxane-2,9'-acridine];2'-methoxy-10'-methylspiro[1,3-dioxepane-2,9'-acridine];2,9,9-trimethoxy-10-methylacridine (CID 142285907) is 2'-methoxy-10'-methylspiro[1,3-dioxane-2,9'-acridine];2'-methoxy-10'-methylspiro[1,3-dioxepane-2,9'-acridine];2,9,9-trimethoxy-10-methylacridine.
What is the SMILES notation for 2'-methoxy-10'-methylspiro[1,3-dioxane-2,9'-acridine];2'-methoxy-10'-methylspiro[1,3-dioxepane-2,9'-acridine];2,9,9-trimethoxy-10-methylacridine?
The canonical SMILES for 2'-methoxy-10'-methylspiro[1,3-dioxane-2,9'-acridine];2'-methoxy-10'-methylspiro[1,3-dioxepane-2,9'-acridine];2,9,9-trimethoxy-10-methylacridine is COc1ccc2c(c1)C(OC)(OC)c1ccccc1N2C.COc1ccc2c(c1)C1(OCCCCO1)c1ccccc1N2C.COc1ccc2c(c1)C1(OCCCO1)c1ccccc1N2C.
What is the InChIKey of 2'-methoxy-10'-methylspiro[1,3-dioxane-2,9'-acridine];2'-methoxy-10'-methylspiro[1,3-dioxepane-2,9'-acridine];2,9,9-trimethoxy-10-methylacridine?
The InChIKey is BGFIBCIEGONIBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3.C18H19NO3.C17H19NO3/c1-20-17-8-4-3-7-15(17)19(22-11-5-6-12-23-19)16-13-14(21-2)9-10-18(16)20;1-19-16-7-4-3-6-14(16)18(21-10-5-11-22-18)15-12-13(20-2)8-9-17(15)19;1-18-15-8-6-5-7-13(15)17(20-3,21-4)14-11-12(19-2)9-10-16(14)18/h3-4,7-10,13H,5-6,11-12H2,1-2H3;3-4,6-9,12H,5,10-11H2,1-2H3;5-11H,1-4H3.
What are the key properties of 2'-methoxy-10'-methylspiro[1,3-dioxane-2,9'-acridine];2'-methoxy-10'-methylspiro[1,3-dioxepane-2,9'-acridine];2,9,9-trimethoxy-10-methylacridine?
2'-methoxy-10'-methylspiro[1,3-dioxane-2,9'-acridine];2'-methoxy-10'-methylspiro[1,3-dioxepane-2,9'-acridine];2,9,9-trimethoxy-10-methylacridine has a molecular weight of 894.08 g/mol, XLogP of 10.49, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-methoxy-10'-methylspiro[1,3-dioxane-2,9'-acridine];2'-methoxy-10'-methylspiro[1,3-dioxepane-2,9'-acridine];2,9,9-trimethoxy-10-methylacridine is sourced from PubChem (CID 142285907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).