1-[3-[2-[1-[[(1R,2R)-2-[tert-butyl(diphenyl)silyl]oxycyclohexyl]methyl]piperidin-4-yl]ethyl]-6-[(4-isocyanophenyl)methoxy]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine

C48H60N4O3Si — CID 58018639

IUPAC1-[3-[2-[1-[[(1R,2R)-2-[tert-butyl(diphenyl)silyl]oxycyclohexyl]methyl]piperidin-4-yl]ethyl]-6-[(4-isocyanophenyl)methoxy]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine
SMILES[C-]#[N+]c1ccc(COc2ccc3c(CCC4CCN(C[C@H]5CCCC[C@H]5O[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)CC4)noc3c2CN(C)C)cc1
InChIInChI=1S/C48H60N4O3Si/c1-48(2,3)56(40-16-9-7-10-17-40,41-18-11-8-12-19-41)55-45-20-14-13-15-38(45)33-52-31-29-36(30-32-52)23-27-44-42-26-28-46(43(34-51(5)6)47(42)54-50-44)53-35-37-21-24-39(49-4)25-22-37/h7-12,16-19,21-22,24-26,28,36,38,45H,13-15,20,23,27,29-35H2,1-3,5-6H3/t38-,45-/m1/s1
InChIKeyRCILOGPEIAHBOY-HDRVWUNUSA-N
MW769.12 g/mol
LogP9.80
Rot. Bonds14

About 1-[3-[2-[1-[[(1R,2R)-2-[tert-butyl(diphenyl)silyl]oxycyclohexyl]methyl]piperidin-4-yl]ethyl]-6-[(4-isocyanophenyl)methoxy]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine

1-[3-[2-[1-[[(1R,2R)-2-[tert-butyl(diphenyl)silyl]oxycyclohexyl]methyl]piperidin-4-yl]ethyl]-6-[(4-isocyanophenyl)methoxy]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine (PubChem CID 58018639) has the molecular formula C48H60N4O3Si and a molecular weight of 769.12 g/mol. Its IUPAC name is 1-[3-[2-[1-[[(1R,2R)-2-[tert-butyl(diphenyl)silyl]oxycyclohexyl]methyl]piperidin-4-yl]ethyl]-6-[(4-isocyanophenyl)methoxy]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[3-[2-[1-[[(1R,2R)-2-[tert-butyl(diphenyl)silyl]oxycyclohexyl]methyl]piperidin-4-yl]ethyl]-6-[(4-isocyanophenyl)methoxy]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine
PubChem CID58018639
Molecular FormulaC48H60N4O3Si
Molecular Weight769.12 g/mol
Exact Mass768.44
IUPAC Name1-[3-[2-[1-[[(1R,2R)-2-[tert-butyl(diphenyl)silyl]oxycyclohexyl]methyl]piperidin-4-yl]ethyl]-6-[(4-isocyanophenyl)methoxy]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine
SMILES[C-]#[N+]c1ccc(COc2ccc3c(CCC4CCN(C[C@H]5CCCC[C@H]5O[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)CC4)noc3c2CN(C)C)cc1
InChIInChI=1S/C48H60N4O3Si/c1-48(2,3)56(40-16-9-7-10-17-40,41-18-11-8-12-19-41)55-45-20-14-13-15-38(45)33-52-31-29-36(30-32-52)23-27-44-42-26-28-46(43(34-51(5)6)47(42)54-50-44)53-35-37-21-24-39(49-4)25-22-37/h7-12,16-19,21-22,24-26,28,36,38,45H,13-15,20,23,27,29-35H2,1-3,5-6H3/t38-,45-/m1/s1
InChIKeyRCILOGPEIAHBOY-HDRVWUNUSA-N
XLogP9.80
TPSA55.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.12
LogP ≤ 59.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[1-[[(1R,2R)-2-[tert-butyl(diphenyl)silyl]oxycyclohexyl]methyl]piperidin-4-yl]ethyl]-6-[(4-isocyanophenyl)methoxy]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[3-[2-[1-[[(1R,2R)-2-[tert-butyl(diphenyl)silyl]oxycyclohexyl]methyl]piperidin-4-yl]ethyl]-6-[(4-isocyanophenyl)methoxy]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine (CID 58018639) is 1-[3-[2-[1-[[(1R,2R)-2-[tert-butyl(diphenyl)silyl]oxycyclohexyl]methyl]piperidin-4-yl]ethyl]-6-[(4-isocyanophenyl)methoxy]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[3-[2-[1-[[(1R,2R)-2-[tert-butyl(diphenyl)silyl]oxycyclohexyl]methyl]piperidin-4-yl]ethyl]-6-[(4-isocyanophenyl)methoxy]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[3-[2-[1-[[(1R,2R)-2-[tert-butyl(diphenyl)silyl]oxycyclohexyl]methyl]piperidin-4-yl]ethyl]-6-[(4-isocyanophenyl)methoxy]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine is [C-]#[N+]c1ccc(COc2ccc3c(CCC4CCN(C[C@H]5CCCC[C@H]5O[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)CC4)noc3c2CN(C)C)cc1.
What is the InChIKey of 1-[3-[2-[1-[[(1R,2R)-2-[tert-butyl(diphenyl)silyl]oxycyclohexyl]methyl]piperidin-4-yl]ethyl]-6-[(4-isocyanophenyl)methoxy]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine?
The InChIKey is RCILOGPEIAHBOY-HDRVWUNUSA-N. The full InChI is InChI=1S/C48H60N4O3Si/c1-48(2,3)56(40-16-9-7-10-17-40,41-18-11-8-12-19-41)55-45-20-14-13-15-38(45)33-52-31-29-36(30-32-52)23-27-44-42-26-28-46(43(34-51(5)6)47(42)54-50-44)53-35-37-21-24-39(49-4)25-22-37/h7-12,16-19,21-22,24-26,28,36,38,45H,13-15,20,23,27,29-35H2,1-3,5-6H3/t38-,45-/m1/s1.
What are the key properties of 1-[3-[2-[1-[[(1R,2R)-2-[tert-butyl(diphenyl)silyl]oxycyclohexyl]methyl]piperidin-4-yl]ethyl]-6-[(4-isocyanophenyl)methoxy]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine?
1-[3-[2-[1-[[(1R,2R)-2-[tert-butyl(diphenyl)silyl]oxycyclohexyl]methyl]piperidin-4-yl]ethyl]-6-[(4-isocyanophenyl)methoxy]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine has a molecular weight of 769.12 g/mol, XLogP of 9.80, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[1-[[(1R,2R)-2-[tert-butyl(diphenyl)silyl]oxycyclohexyl]methyl]piperidin-4-yl]ethyl]-6-[(4-isocyanophenyl)methoxy]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 58018639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).