1-[3-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-10-(2-trimethylsilylethoxymethyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-12-yl]-N,N-dimethylmethanamine

C31H45N5OSi — CID 58078742

IUPAC1-[3-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-10-(2-trimethylsilylethoxymethyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-12-yl]-N,N-dimethylmethanamine
SMILESC[C@@H]1CCN(Cc2ccccc2)C[C@@H]1n1ccc2cnc3c(c(CN(C)C)cn3COCC[Si](C)(C)C)c21
InChIInChI=1S/C31H45N5OSi/c1-24-12-14-34(19-25-10-8-7-9-11-25)22-28(24)36-15-13-26-18-32-31-29(30(26)36)27(20-33(2)3)21-35(31)23-37-16-17-38(4,5)6/h7-11,13,15,18,21,24,28H,12,14,16-17,19-20,22-23H2,1-6H3/t24-,28+/m1/s1
InChIKeyOSAUTIUYLNSBCE-YWEHKCAJSA-N
MW531.82 g/mol
LogP6.45
Rot. Bonds10

About 1-[3-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-10-(2-trimethylsilylethoxymethyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-12-yl]-N,N-dimethylmethanamine

1-[3-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-10-(2-trimethylsilylethoxymethyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-12-yl]-N,N-dimethylmethanamine (PubChem CID 58078742) has the molecular formula C31H45N5OSi and a molecular weight of 531.82 g/mol. Its IUPAC name is 1-[3-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-10-(2-trimethylsilylethoxymethyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-12-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[3-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-10-(2-trimethylsilylethoxymethyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-12-yl]-N,N-dimethylmethanamine
PubChem CID58078742
Molecular FormulaC31H45N5OSi
Molecular Weight531.82 g/mol
Exact Mass531.34
IUPAC Name1-[3-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-10-(2-trimethylsilylethoxymethyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-12-yl]-N,N-dimethylmethanamine
SMILESC[C@@H]1CCN(Cc2ccccc2)C[C@@H]1n1ccc2cnc3c(c(CN(C)C)cn3COCC[Si](C)(C)C)c21
InChIInChI=1S/C31H45N5OSi/c1-24-12-14-34(19-25-10-8-7-9-11-25)22-28(24)36-15-13-26-18-32-31-29(30(26)36)27(20-33(2)3)21-35(31)23-37-16-17-38(4,5)6/h7-11,13,15,18,21,24,28H,12,14,16-17,19-20,22-23H2,1-6H3/t24-,28+/m1/s1
InChIKeyOSAUTIUYLNSBCE-YWEHKCAJSA-N
XLogP6.45
TPSA38.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.82
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[3-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-10-(2-trimethylsilylethoxymethyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-12-yl]-N,N-dimethylmethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-10-(2-trimethylsilylethoxymethyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-12-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[3-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-10-(2-trimethylsilylethoxymethyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-12-yl]-N,N-dimethylmethanamine (CID 58078742) is 1-[3-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-10-(2-trimethylsilylethoxymethyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-12-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[3-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-10-(2-trimethylsilylethoxymethyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-12-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[3-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-10-(2-trimethylsilylethoxymethyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-12-yl]-N,N-dimethylmethanamine is C[C@@H]1CCN(Cc2ccccc2)C[C@@H]1n1ccc2cnc3c(c(CN(C)C)cn3COCC[Si](C)(C)C)c21.
What is the InChIKey of 1-[3-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-10-(2-trimethylsilylethoxymethyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-12-yl]-N,N-dimethylmethanamine?
The InChIKey is OSAUTIUYLNSBCE-YWEHKCAJSA-N. The full InChI is InChI=1S/C31H45N5OSi/c1-24-12-14-34(19-25-10-8-7-9-11-25)22-28(24)36-15-13-26-18-32-31-29(30(26)36)27(20-33(2)3)21-35(31)23-37-16-17-38(4,5)6/h7-11,13,15,18,21,24,28H,12,14,16-17,19-20,22-23H2,1-6H3/t24-,28+/m1/s1.
What are the key properties of 1-[3-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-10-(2-trimethylsilylethoxymethyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-12-yl]-N,N-dimethylmethanamine?
1-[3-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-10-(2-trimethylsilylethoxymethyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-12-yl]-N,N-dimethylmethanamine has a molecular weight of 531.82 g/mol, XLogP of 6.45, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-10-(2-trimethylsilylethoxymethyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-12-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 58078742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).