2'-methoxy-10'-[(2'-methoxy-10'-methylspiro[1,3-dioxane-2,9'-acridine]-5-yl)methyl]-5-[2-(2'-methoxyspiro[1,3-dioxolane-2,9'-acridine]-10'-yl)ethyl]-5-methylspiro[1,3-dioxane-2,9'-acridine]

C55H55N3O9 — CID 126621329

IUPAC2'-methoxy-10'-[(2'-methoxy-10'-methylspiro[1,3-dioxane-2,9'-acridine]-5-yl)methyl]-5-[2-(2'-methoxyspiro[1,3-dioxolane-2,9'-acridine]-10'-yl)ethyl]-5-methylspiro[1,3-dioxane-2,9'-acridine]
SMILESCOc1ccc2c(c1)C1(OCC(CN3c4ccccc4C4(OCC(C)(CCN5c6ccccc6C6(OCCO6)c6cc(OC)ccc65)CO4)c4cc(OC)ccc43)CO1)c1ccccc1N2C
InChIInChI=1S/C55H55N3O9/c1-52(24-25-57-48-16-10-7-13-41(48)53(62-26-27-63-53)44-29-38(60-4)19-22-50(44)57)34-66-55(67-35-52)42-14-8-11-17-49(42)58(51-23-20-39(61-5)30-45(51)55)31-36-32-64-54(65-33-36)40-12-6-9-15-46(40)56(2)47-21-18-37(59-3)28-43(47)54/h6-23,28-30,36H,24-27,31-35H2,1-5H3
InChIKeyNQRQOHUSWZVITJ-UHFFFAOYSA-N
MW902.06 g/mol
LogP9.85
Rot. Bonds8

About 2'-methoxy-10'-[(2'-methoxy-10'-methylspiro[1,3-dioxane-2,9'-acridine]-5-yl)methyl]-5-[2-(2'-methoxyspiro[1,3-dioxolane-2,9'-acridine]-10'-yl)ethyl]-5-methylspiro[1,3-dioxane-2,9'-acridine]

2'-methoxy-10'-[(2'-methoxy-10'-methylspiro[1,3-dioxane-2,9'-acridine]-5-yl)methyl]-5-[2-(2'-methoxyspiro[1,3-dioxolane-2,9'-acridine]-10'-yl)ethyl]-5-methylspiro[1,3-dioxane-2,9'-acridine] (PubChem CID 126621329) has the molecular formula C55H55N3O9 and a molecular weight of 902.06 g/mol. Its IUPAC name is 2'-methoxy-10'-[(2'-methoxy-10'-methylspiro[1,3-dioxane-2,9'-acridine]-5-yl)methyl]-5-[2-(2'-methoxyspiro[1,3-dioxolane-2,9'-acridine]-10'-yl)ethyl]-5-methylspiro[1,3-dioxane-2,9'-acridine].

Molecular Properties

Compound Name2'-methoxy-10'-[(2'-methoxy-10'-methylspiro[1,3-dioxane-2,9'-acridine]-5-yl)methyl]-5-[2-(2'-methoxyspiro[1,3-dioxolane-2,9'-acridine]-10'-yl)ethyl]-5-methylspiro[1,3-dioxane-2,9'-acridine]
PubChem CID126621329
Molecular FormulaC55H55N3O9
Molecular Weight902.06 g/mol
Exact Mass901.39
IUPAC Name2'-methoxy-10'-[(2'-methoxy-10'-methylspiro[1,3-dioxane-2,9'-acridine]-5-yl)methyl]-5-[2-(2'-methoxyspiro[1,3-dioxolane-2,9'-acridine]-10'-yl)ethyl]-5-methylspiro[1,3-dioxane-2,9'-acridine]
SMILESCOc1ccc2c(c1)C1(OCC(CN3c4ccccc4C4(OCC(C)(CCN5c6ccccc6C6(OCCO6)c6cc(OC)ccc65)CO4)c4cc(OC)ccc43)CO1)c1ccccc1N2C
InChIInChI=1S/C55H55N3O9/c1-52(24-25-57-48-16-10-7-13-41(48)53(62-26-27-63-53)44-29-38(60-4)19-22-50(44)57)34-66-55(67-35-52)42-14-8-11-17-49(42)58(51-23-20-39(61-5)30-45(51)55)31-36-32-64-54(65-33-36)40-12-6-9-15-46(40)56(2)47-21-18-37(59-3)28-43(47)54/h6-23,28-30,36H,24-27,31-35H2,1-5H3
InChIKeyNQRQOHUSWZVITJ-UHFFFAOYSA-N
XLogP9.85
TPSA92.79 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500902.06
LogP ≤ 59.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 2'-methoxy-10'-[(2'-methoxy-10'-methylspiro[1,3-dioxane-2,9'-acridine]-5-yl)methyl]-5-[2-(2'-methoxyspiro[1,3-dioxolane-2,9'-acridine]-10'-yl)ethyl]-5-methylspiro[1,3-dioxane-2,9'-acridine] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2'-methoxy-10'-[(2'-methoxy-10'-methylspiro[1,3-dioxane-2,9'-acridine]-5-yl)methyl]-5-[2-(2'-methoxyspiro[1,3-dioxolane-2,9'-acridine]-10'-yl)ethyl]-5-methylspiro[1,3-dioxane-2,9'-acridine]?
The IUPAC name of 2'-methoxy-10'-[(2'-methoxy-10'-methylspiro[1,3-dioxane-2,9'-acridine]-5-yl)methyl]-5-[2-(2'-methoxyspiro[1,3-dioxolane-2,9'-acridine]-10'-yl)ethyl]-5-methylspiro[1,3-dioxane-2,9'-acridine] (CID 126621329) is 2'-methoxy-10'-[(2'-methoxy-10'-methylspiro[1,3-dioxane-2,9'-acridine]-5-yl)methyl]-5-[2-(2'-methoxyspiro[1,3-dioxolane-2,9'-acridine]-10'-yl)ethyl]-5-methylspiro[1,3-dioxane-2,9'-acridine].
What is the SMILES notation for 2'-methoxy-10'-[(2'-methoxy-10'-methylspiro[1,3-dioxane-2,9'-acridine]-5-yl)methyl]-5-[2-(2'-methoxyspiro[1,3-dioxolane-2,9'-acridine]-10'-yl)ethyl]-5-methylspiro[1,3-dioxane-2,9'-acridine]?
The canonical SMILES for 2'-methoxy-10'-[(2'-methoxy-10'-methylspiro[1,3-dioxane-2,9'-acridine]-5-yl)methyl]-5-[2-(2'-methoxyspiro[1,3-dioxolane-2,9'-acridine]-10'-yl)ethyl]-5-methylspiro[1,3-dioxane-2,9'-acridine] is COc1ccc2c(c1)C1(OCC(CN3c4ccccc4C4(OCC(C)(CCN5c6ccccc6C6(OCCO6)c6cc(OC)ccc65)CO4)c4cc(OC)ccc43)CO1)c1ccccc1N2C.
What is the InChIKey of 2'-methoxy-10'-[(2'-methoxy-10'-methylspiro[1,3-dioxane-2,9'-acridine]-5-yl)methyl]-5-[2-(2'-methoxyspiro[1,3-dioxolane-2,9'-acridine]-10'-yl)ethyl]-5-methylspiro[1,3-dioxane-2,9'-acridine]?
The InChIKey is NQRQOHUSWZVITJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H55N3O9/c1-52(24-25-57-48-16-10-7-13-41(48)53(62-26-27-63-53)44-29-38(60-4)19-22-50(44)57)34-66-55(67-35-52)42-14-8-11-17-49(42)58(51-23-20-39(61-5)30-45(51)55)31-36-32-64-54(65-33-36)40-12-6-9-15-46(40)56(2)47-21-18-37(59-3)28-43(47)54/h6-23,28-30,36H,24-27,31-35H2,1-5H3.
What are the key properties of 2'-methoxy-10'-[(2'-methoxy-10'-methylspiro[1,3-dioxane-2,9'-acridine]-5-yl)methyl]-5-[2-(2'-methoxyspiro[1,3-dioxolane-2,9'-acridine]-10'-yl)ethyl]-5-methylspiro[1,3-dioxane-2,9'-acridine]?
2'-methoxy-10'-[(2'-methoxy-10'-methylspiro[1,3-dioxane-2,9'-acridine]-5-yl)methyl]-5-[2-(2'-methoxyspiro[1,3-dioxolane-2,9'-acridine]-10'-yl)ethyl]-5-methylspiro[1,3-dioxane-2,9'-acridine] has a molecular weight of 902.06 g/mol, XLogP of 9.85, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-methoxy-10'-[(2'-methoxy-10'-methylspiro[1,3-dioxane-2,9'-acridine]-5-yl)methyl]-5-[2-(2'-methoxyspiro[1,3-dioxolane-2,9'-acridine]-10'-yl)ethyl]-5-methylspiro[1,3-dioxane-2,9'-acridine] is sourced from PubChem (CID 126621329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).