2-[[3-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-4-methyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-10-yl]methoxy]ethyl-trimethylsilane

C29H40N4OSi — CID 58078734

IUPAC2-[[3-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-4-methyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-10-yl]methoxy]ethyl-trimethylsilane
SMILESCc1cc2cnc3c(ccn3COCC[Si](C)(C)C)c2n1[C@H]1CN(Cc2ccccc2)CC[C@H]1C
InChIInChI=1S/C29H40N4OSi/c1-22-11-13-31(19-24-9-7-6-8-10-24)20-27(22)33-23(2)17-25-18-30-29-26(28(25)33)12-14-32(29)21-34-15-16-35(3,4)5/h6-10,12,14,17-18,22,27H,11,13,15-16,19-21H2,1-5H3/t22-,27+/m1/s1
InChIKeyILGQRWSALUXVTB-AMGIVPHBSA-N
MW488.75 g/mol
LogP6.69
Rot. Bonds8

About 2-[[3-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-4-methyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-10-yl]methoxy]ethyl-trimethylsilane

2-[[3-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-4-methyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-10-yl]methoxy]ethyl-trimethylsilane (PubChem CID 58078734) has the molecular formula C29H40N4OSi and a molecular weight of 488.75 g/mol. Its IUPAC name is 2-[[3-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-4-methyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-10-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[[3-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-4-methyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-10-yl]methoxy]ethyl-trimethylsilane
PubChem CID58078734
Molecular FormulaC29H40N4OSi
Molecular Weight488.75 g/mol
Exact Mass488.30
IUPAC Name2-[[3-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-4-methyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-10-yl]methoxy]ethyl-trimethylsilane
SMILESCc1cc2cnc3c(ccn3COCC[Si](C)(C)C)c2n1[C@H]1CN(Cc2ccccc2)CC[C@H]1C
InChIInChI=1S/C29H40N4OSi/c1-22-11-13-31(19-24-9-7-6-8-10-24)20-27(22)33-23(2)17-25-18-30-29-26(28(25)33)12-14-32(29)21-34-15-16-35(3,4)5/h6-10,12,14,17-18,22,27H,11,13,15-16,19-21H2,1-5H3/t22-,27+/m1/s1
InChIKeyILGQRWSALUXVTB-AMGIVPHBSA-N
XLogP6.69
TPSA35.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.75
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-4-methyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-10-yl]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[3-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-4-methyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-10-yl]methoxy]ethyl-trimethylsilane (CID 58078734) is 2-[[3-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-4-methyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-10-yl]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[3-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-4-methyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-10-yl]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[3-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-4-methyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-10-yl]methoxy]ethyl-trimethylsilane is Cc1cc2cnc3c(ccn3COCC[Si](C)(C)C)c2n1[C@H]1CN(Cc2ccccc2)CC[C@H]1C.
What is the InChIKey of 2-[[3-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-4-methyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-10-yl]methoxy]ethyl-trimethylsilane?
The InChIKey is ILGQRWSALUXVTB-AMGIVPHBSA-N. The full InChI is InChI=1S/C29H40N4OSi/c1-22-11-13-31(19-24-9-7-6-8-10-24)20-27(22)33-23(2)17-25-18-30-29-26(28(25)33)12-14-32(29)21-34-15-16-35(3,4)5/h6-10,12,14,17-18,22,27H,11,13,15-16,19-21H2,1-5H3/t22-,27+/m1/s1.
What are the key properties of 2-[[3-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-4-methyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-10-yl]methoxy]ethyl-trimethylsilane?
2-[[3-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-4-methyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-10-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 488.75 g/mol, XLogP of 6.69, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-4-methyl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-10-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 58078734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).