[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

C31H34N2O5S — CID 88944445

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] cyclopentanesulfonate
SMILESCOc1cc(OS(=O)(=O)C2CCCC2)ccc1-c1ccc2c3c1CN(c1ccccc1OC)C3=CC(C)(C)N2
InChIInChI=1S/C31H34N2O5S/c1-31(2)18-27-30-24(19-33(27)26-11-7-8-12-28(26)36-3)22(15-16-25(30)32-31)23-14-13-20(17-29(23)37-4)38-39(34,35)21-9-5-6-10-21/h7-8,11-18,21,32H,5-6,9-10,19H2,1-4H3
InChIKeyDRNWUWFAYSMIJE-UHFFFAOYSA-N
MW546.69 g/mol
LogP6.59
Rot. Bonds7

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] cyclopentanesulfonate

[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 (PubChem CID 88944445) has the molecular formula C31H34N2O5S and a molecular weight of 546.69 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] cyclopentanesulfonate.

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] cyclopentanesulfonate
PubChem CID88944445
Molecular FormulaC31H34N2O5S
Molecular Weight546.69 g/mol
Exact Mass546.22
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] cyclopentanesulfonate
SMILESCOc1cc(OS(=O)(=O)C2CCCC2)ccc1-c1ccc2c3c1CN(c1ccccc1OC)C3=CC(C)(C)N2
InChIInChI=1S/C31H34N2O5S/c1-31(2)18-27-30-24(19-33(27)26-11-7-8-12-28(26)36-3)22(15-16-25(30)32-31)23-14-13-20(17-29(23)37-4)38-39(34,35)21-9-5-6-10-21/h7-8,11-18,21,32H,5-6,9-10,19H2,1-4H3
InChIKeyDRNWUWFAYSMIJE-UHFFFAOYSA-N
XLogP6.59
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.69
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', '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] cyclopentanesulfonate 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] 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] methyl carbonate
CID 89130073
[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
[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
[3-methoxy-4-[4-[(2-methoxyanilino)methyl]-2,2-dimethyl-1H-quinolin-6-yl]phenyl] cyclopropanesulfonate
CID 24882823
[6-(4-cyclopentylsulfonyloxy-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 5-methyl-2,3-dihydrothiophene-2-carboxylate
CID 88944427
[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
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
[[6-(4-cyclopentylsulfonyloxy-2-methoxyphenyl)-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]-(5-methylthiophen-2-yl)methyl] formate
CID 25118470
[3-methoxy-4-[5-[(2-methoxyanilino)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]phenyl] propane-1-sulfonate
CID 44514158
[6-[4-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)oxy-2-methoxyphenyl]-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 5-methylthiophene-2-carboxylate
CID 88950443

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] cyclopentanesulfonate?
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] cyclopentanesulfonate (CID 88944445) 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] cyclopentanesulfonate.
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] cyclopentanesulfonate?
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] cyclopentanesulfonate is COc1cc(OS(=O)(=O)C2CCCC2)ccc1-c1ccc2c3c1CN(c1ccccc1OC)C3=CC(C)(C)N2.
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] cyclopentanesulfonate?
The InChIKey is DRNWUWFAYSMIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O5S/c1-31(2)18-27-30-24(19-33(27)26-11-7-8-12-28(26)36-3)22(15-16-25(30)32-31)23-14-13-20(17-29(23)37-4)38-39(34,35)21-9-5-6-10-21/h7-8,11-18,21,32H,5-6,9-10,19H2,1-4H3.
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] cyclopentanesulfonate?
[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 has a molecular weight of 546.69 g/mol, XLogP of 6.59, 7 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] cyclopentanesulfonate is sourced from PubChem (CID 88944445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).