[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

C29H30N2O4S — CID 121274750

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] cyclopropanesulfinate
SMILESCOc1cc(OS(=O)C2CC2)ccc1-c1ccc2c3c1CN(c1ccccc1OC)C3=CC(C)(C)N2
InChIInChI=1S/C29H30N2O4S/c1-29(2)16-25-28-22(17-31(25)24-7-5-6-8-26(24)33-3)20(13-14-23(28)30-29)21-12-9-18(15-27(21)34-4)35-36(32)19-10-11-19/h5-9,12-16,19,30H,10-11,17H2,1-4H3
InChIKeyVJLKGUJGLWTGSH-UHFFFAOYSA-N
MW502.64 g/mol
LogP6.14
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] cyclopropanesulfinate

[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 (PubChem CID 121274750) has the molecular formula C29H30N2O4S and a molecular weight of 502.64 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] cyclopropanesulfinate.

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] cyclopropanesulfinate
PubChem CID121274750
Molecular FormulaC29H30N2O4S
Molecular Weight502.64 g/mol
Exact Mass502.19
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] cyclopropanesulfinate
SMILESCOc1cc(OS(=O)C2CC2)ccc1-c1ccc2c3c1CN(c1ccccc1OC)C3=CC(C)(C)N2
InChIInChI=1S/C29H30N2O4S/c1-29(2)16-25-28-22(17-31(25)24-7-5-6-8-26(24)33-3)20(13-14-23(28)30-29)21-12-9-18(15-27(21)34-4)35-36(32)19-10-11-19/h5-9,12-16,19,30H,10-11,17H2,1-4H3
InChIKeyVJLKGUJGLWTGSH-UHFFFAOYSA-N
XLogP6.14
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.64
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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] cyclopropanesulfinate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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] 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] cyclopentanesulfonate
CID 88944445
[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
[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
[3-methoxy-4-[5-[(2-methoxyanilino)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]phenyl] morpholine-4-carboxylate
CID 44514725
6-(2-methoxyphenyl)-2,2,4-trimethyl-1H-quinoline-5-carbaldehyde
CID 142025737
5-(4-hydroxy-2-methoxyphenyl)-2-(2-methoxyphenyl)-10,10-dimethyl-1,2,9-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-12-one
CID 143956222
[3-methoxy-4-[4-[(2-methoxyanilino)methyl]-2,2-dimethyl-1H-quinolin-6-yl]phenyl] cyclopropanesulfonate
CID 24882823
[3-methoxy-4-[5-[(2-methoxyanilino)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]phenyl] 4-fluorobenzoate
CID 44513173

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] cyclopropanesulfinate?
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] cyclopropanesulfinate (CID 121274750) 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] cyclopropanesulfinate.
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] cyclopropanesulfinate?
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] cyclopropanesulfinate is COc1cc(OS(=O)C2CC2)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] cyclopropanesulfinate?
The InChIKey is VJLKGUJGLWTGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O4S/c1-29(2)16-25-28-22(17-31(25)24-7-5-6-8-26(24)33-3)20(13-14-23(28)30-29)21-12-9-18(15-27(21)34-4)35-36(32)19-10-11-19/h5-9,12-16,19,30H,10-11,17H2,1-4H3.
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] cyclopropanesulfinate?
[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 has a molecular weight of 502.64 g/mol, XLogP of 6.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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] cyclopropanesulfinate is sourced from PubChem (CID 121274750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).