(3,4-dimethoxyphenyl)-[4-(13-methylsulfonyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]methanone

C29H30N2O5S — CID 19747300

IUPAC(3,4-dimethoxyphenyl)-[4-(13-methylsulfonyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCC(=C3c4ccc(S(C)(=O)=O)cc4CCc4cccnc43)CC2)cc1OC
InChIInChI=1S/C29H30N2O5S/c1-35-25-11-8-22(18-26(25)36-2)29(32)31-15-12-19(13-16-31)27-24-10-9-23(37(3,33)34)17-21(24)7-6-20-5-4-14-30-28(20)27/h4-5,8-11,14,17-18H,6-7,12-13,15-16H2,1-3H3
InChIKeySGBFYSHYDFJVPY-UHFFFAOYSA-N
MW518.64 g/mol
LogP4.34
Rot. Bonds4

About (3,4-dimethoxyphenyl)-[4-(13-methylsulfonyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]methanone

(3,4-dimethoxyphenyl)-[4-(13-methylsulfonyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]methanone (PubChem CID 19747300) has the molecular formula C29H30N2O5S and a molecular weight of 518.64 g/mol. Its IUPAC name is (3,4-dimethoxyphenyl)-[4-(13-methylsulfonyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3,4-dimethoxyphenyl)-[4-(13-methylsulfonyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]methanone
PubChem CID19747300
Molecular FormulaC29H30N2O5S
Molecular Weight518.64 g/mol
Exact Mass518.19
IUPAC Name(3,4-dimethoxyphenyl)-[4-(13-methylsulfonyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCC(=C3c4ccc(S(C)(=O)=O)cc4CCc4cccnc43)CC2)cc1OC
InChIInChI=1S/C29H30N2O5S/c1-35-25-11-8-22(18-26(25)36-2)29(32)31-15-12-19(13-16-31)27-24-10-9-23(37(3,33)34)17-21(24)7-6-20-5-4-14-30-28(20)27/h4-5,8-11,14,17-18H,6-7,12-13,15-16H2,1-3H3
InChIKeySGBFYSHYDFJVPY-UHFFFAOYSA-N
XLogP4.34
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.64
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3,4-dimethoxyphenyl)-[4-(13-methylsulfonyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3,4-dimethoxyphenyl)-[4-(13-methylsulfonyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]methanone?
The IUPAC name of (3,4-dimethoxyphenyl)-[4-(13-methylsulfonyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]methanone (CID 19747300) is (3,4-dimethoxyphenyl)-[4-(13-methylsulfonyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]methanone.
What is the SMILES notation for (3,4-dimethoxyphenyl)-[4-(13-methylsulfonyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]methanone?
The canonical SMILES for (3,4-dimethoxyphenyl)-[4-(13-methylsulfonyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]methanone is COc1ccc(C(=O)N2CCC(=C3c4ccc(S(C)(=O)=O)cc4CCc4cccnc43)CC2)cc1OC.
What is the InChIKey of (3,4-dimethoxyphenyl)-[4-(13-methylsulfonyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]methanone?
The InChIKey is SGBFYSHYDFJVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O5S/c1-35-25-11-8-22(18-26(25)36-2)29(32)31-15-12-19(13-16-31)27-24-10-9-23(37(3,33)34)17-21(24)7-6-20-5-4-14-30-28(20)27/h4-5,8-11,14,17-18H,6-7,12-13,15-16H2,1-3H3.
What are the key properties of (3,4-dimethoxyphenyl)-[4-(13-methylsulfonyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]methanone?
(3,4-dimethoxyphenyl)-[4-(13-methylsulfonyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]methanone has a molecular weight of 518.64 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethoxyphenyl)-[4-(13-methylsulfonyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]methanone is sourced from PubChem (CID 19747300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).