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

C44H61N3O3Si — CID 58018934

IUPAC1-[3-[2-[1-[[(1R,2R)-2-[tert-butyl(diphenyl)silyl]oxycyclohexyl]methyl]piperidin-4-yl]ethyl]-6-(cyclopropylmethoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1c(OCC2CC2)ccc2c(CCC3CCN(C[C@H]4CCCC[C@H]4O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)CC3)noc12
InChIInChI=1S/C44H61N3O3Si/c1-44(2,3)51(36-15-8-6-9-16-36,37-17-10-7-11-18-37)50-41-19-13-12-14-35(41)30-47-28-26-33(27-29-47)22-24-40-38-23-25-42(48-32-34-20-21-34)39(31-46(4)5)43(38)49-45-40/h6-11,15-18,23,25,33-35,41H,12-14,19-22,24,26-32H2,1-5H3/t35-,41-/m1/s1
InChIKeyYJGVHVAHOASEQV-QIRLOONUSA-N
MW708.08 g/mol
LogP8.46
Rot. Bonds14

About 1-[3-[2-[1-[[(1R,2R)-2-[tert-butyl(diphenyl)silyl]oxycyclohexyl]methyl]piperidin-4-yl]ethyl]-6-(cyclopropylmethoxy)-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-(cyclopropylmethoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine (PubChem CID 58018934) has the molecular formula C44H61N3O3Si and a molecular weight of 708.08 g/mol. Its IUPAC name is 1-[3-[2-[1-[[(1R,2R)-2-[tert-butyl(diphenyl)silyl]oxycyclohexyl]methyl]piperidin-4-yl]ethyl]-6-(cyclopropylmethoxy)-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-(cyclopropylmethoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine
PubChem CID58018934
Molecular FormulaC44H61N3O3Si
Molecular Weight708.08 g/mol
Exact Mass707.45
IUPAC Name1-[3-[2-[1-[[(1R,2R)-2-[tert-butyl(diphenyl)silyl]oxycyclohexyl]methyl]piperidin-4-yl]ethyl]-6-(cyclopropylmethoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1c(OCC2CC2)ccc2c(CCC3CCN(C[C@H]4CCCC[C@H]4O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)CC3)noc12
InChIInChI=1S/C44H61N3O3Si/c1-44(2,3)51(36-15-8-6-9-16-36,37-17-10-7-11-18-37)50-41-19-13-12-14-35(41)30-47-28-26-33(27-29-47)22-24-40-38-23-25-42(48-32-34-20-21-34)39(31-46(4)5)43(38)49-45-40/h6-11,15-18,23,25,33-35,41H,12-14,19-22,24,26-32H2,1-5H3/t35-,41-/m1/s1
InChIKeyYJGVHVAHOASEQV-QIRLOONUSA-N
XLogP8.46
TPSA50.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.08
LogP ≤ 58.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-(cyclopropylmethoxy)-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-(cyclopropylmethoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine (CID 58018934) is 1-[3-[2-[1-[[(1R,2R)-2-[tert-butyl(diphenyl)silyl]oxycyclohexyl]methyl]piperidin-4-yl]ethyl]-6-(cyclopropylmethoxy)-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-(cyclopropylmethoxy)-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-(cyclopropylmethoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine is CN(C)Cc1c(OCC2CC2)ccc2c(CCC3CCN(C[C@H]4CCCC[C@H]4O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)CC3)noc12.
What is the InChIKey of 1-[3-[2-[1-[[(1R,2R)-2-[tert-butyl(diphenyl)silyl]oxycyclohexyl]methyl]piperidin-4-yl]ethyl]-6-(cyclopropylmethoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine?
The InChIKey is YJGVHVAHOASEQV-QIRLOONUSA-N. The full InChI is InChI=1S/C44H61N3O3Si/c1-44(2,3)51(36-15-8-6-9-16-36,37-17-10-7-11-18-37)50-41-19-13-12-14-35(41)30-47-28-26-33(27-29-47)22-24-40-38-23-25-42(48-32-34-20-21-34)39(31-46(4)5)43(38)49-45-40/h6-11,15-18,23,25,33-35,41H,12-14,19-22,24,26-32H2,1-5H3/t35-,41-/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-(cyclopropylmethoxy)-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-(cyclopropylmethoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine has a molecular weight of 708.08 g/mol, XLogP of 8.46, 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-(cyclopropylmethoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 58018934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).