[3-methoxy-4-[2-(2-methoxyphenyl)-10,10-dimethyl-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12)-tetraen-5-yl]phenyl] methyl carbonate

C28H28N2O5 — CID 89130073

IUPAC[3-methoxy-4-[2-(2-methoxyphenyl)-10,10-dimethyl-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12)-tetraen-5-yl]phenyl] methyl carbonate
SMILESCOC(=O)Oc1ccc(-c2ccc3c4c2CN(c2ccccc2OC)C4=CC(C)(C)N3)c(OC)c1
InChIInChI=1S/C28H28N2O5/c1-28(2)15-23-26-20(16-30(23)22-8-6-7-9-24(22)32-3)18(12-13-21(26)29-28)19-11-10-17(14-25(19)33-4)35-27(31)34-5/h6-15,29H,16H2,1-5H3
InChIKeyAFMBELKHQVNGJX-UHFFFAOYSA-N
MW472.54 g/mol
LogP6.08
Rot. Bonds5

About [3-methoxy-4-[2-(2-methoxyphenyl)-10,10-dimethyl-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12)-tetraen-5-yl]phenyl] methyl carbonate

[3-methoxy-4-[2-(2-methoxyphenyl)-10,10-dimethyl-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12)-tetraen-5-yl]phenyl] methyl carbonate (PubChem CID 89130073) has the molecular formula C28H28N2O5 and a molecular weight of 472.54 g/mol. Its IUPAC name is [3-methoxy-4-[2-(2-methoxyphenyl)-10,10-dimethyl-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12)-tetraen-5-yl]phenyl] methyl carbonate.

Molecular Properties

Compound Name[3-methoxy-4-[2-(2-methoxyphenyl)-10,10-dimethyl-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12)-tetraen-5-yl]phenyl] methyl carbonate
PubChem CID89130073
Molecular FormulaC28H28N2O5
Molecular Weight472.54 g/mol
Exact Mass472.20
IUPAC Name[3-methoxy-4-[2-(2-methoxyphenyl)-10,10-dimethyl-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12)-tetraen-5-yl]phenyl] methyl carbonate
SMILESCOC(=O)Oc1ccc(-c2ccc3c4c2CN(c2ccccc2OC)C4=CC(C)(C)N3)c(OC)c1
InChIInChI=1S/C28H28N2O5/c1-28(2)15-23-26-20(16-30(23)22-8-6-7-9-24(22)32-3)18(12-13-21(26)29-28)19-11-10-17(14-25(19)33-4)35-27(31)34-5/h6-15,29H,16H2,1-5H3
InChIKeyAFMBELKHQVNGJX-UHFFFAOYSA-N
XLogP6.08
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.54
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [3-methoxy-4-[2-(2-methoxyphenyl)-10,10-dimethyl-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12)-tetraen-5-yl]phenyl] methyl carbonate with MolForge

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Related Compounds

[3-methoxy-4-[2-(2-methoxyphenyl)-10,10-dimethyl-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12)-tetraen-5-yl]phenyl] 2-nitrobenzoate
CID 70658630
[3-methoxy-4-[2-(2-methoxyphenyl)-10,10-dimethyl-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12)-tetraen-5-yl]phenyl] cyclopropanesulfinate
CID 121274750
[3-methoxy-4-[2-(2-methoxyphenyl)-10,10-dimethyl-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12)-tetraen-5-yl]phenyl] cyclopentanesulfonate
CID 88944445
[4-[2-(5-fluoro-2-methylphenyl)-10,10-dimethyl-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12)-tetraen-5-yl]-3-methoxyphenyl] N-[2-(dimethylamino)ethyl]-N-methylcarbamate
CID 70658524
[4-[2-(5-fluoro-2-methylphenyl)-10,10-dimethyl-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12)-tetraen-5-yl]-3-methoxyphenyl] methanesulfonate
CID 88877924
5-(2-methoxy-5-methylphenyl)-10,10-dimethyl-2-phenyl-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12)-tetraene
CID 71081493
2-(2-methoxy-5-methylphenyl)-5-[2-methoxy-5-(trifluoromethyl)phenyl]-10,10-dimethyl-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12)-tetraene
CID 71081498
[3-methoxy-4-[5-[(2-methoxyanilino)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]phenyl] 4-fluorobenzoate
CID 44513173
[3-methoxy-4-[5-[(2-methoxyanilino)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]phenyl] morpholine-4-carboxylate
CID 44514725
[4-[5-[amino-(2-methoxyphenyl)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] thiophene-2-carboxylate
CID 66989987
[4-[5-(hydroxymethyl)-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] acetate
CID 89490680
benzyl [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] carbonate
CID 59224343

Frequently Asked Questions

What is the IUPAC name of [3-methoxy-4-[2-(2-methoxyphenyl)-10,10-dimethyl-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12)-tetraen-5-yl]phenyl] methyl carbonate?
The IUPAC name of [3-methoxy-4-[2-(2-methoxyphenyl)-10,10-dimethyl-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12)-tetraen-5-yl]phenyl] methyl carbonate (CID 89130073) is [3-methoxy-4-[2-(2-methoxyphenyl)-10,10-dimethyl-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12)-tetraen-5-yl]phenyl] methyl carbonate.
What is the SMILES notation for [3-methoxy-4-[2-(2-methoxyphenyl)-10,10-dimethyl-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12)-tetraen-5-yl]phenyl] methyl carbonate?
The canonical SMILES for [3-methoxy-4-[2-(2-methoxyphenyl)-10,10-dimethyl-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12)-tetraen-5-yl]phenyl] methyl carbonate is COC(=O)Oc1ccc(-c2ccc3c4c2CN(c2ccccc2OC)C4=CC(C)(C)N3)c(OC)c1.
What is the InChIKey of [3-methoxy-4-[2-(2-methoxyphenyl)-10,10-dimethyl-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12)-tetraen-5-yl]phenyl] methyl carbonate?
The InChIKey is AFMBELKHQVNGJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O5/c1-28(2)15-23-26-20(16-30(23)22-8-6-7-9-24(22)32-3)18(12-13-21(26)29-28)19-11-10-17(14-25(19)33-4)35-27(31)34-5/h6-15,29H,16H2,1-5H3.
What are the key properties of [3-methoxy-4-[2-(2-methoxyphenyl)-10,10-dimethyl-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12)-tetraen-5-yl]phenyl] methyl carbonate?
[3-methoxy-4-[2-(2-methoxyphenyl)-10,10-dimethyl-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12)-tetraen-5-yl]phenyl] methyl carbonate has a molecular weight of 472.54 g/mol, XLogP of 6.08, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-4-[2-(2-methoxyphenyl)-10,10-dimethyl-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12)-tetraen-5-yl]phenyl] methyl carbonate is sourced from PubChem (CID 89130073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).