4-[[3-[2-[1-[[1-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]ethyl]-7-[(dimethylamino)methyl]-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile

C46H56N4O3Si — CID 68923529

IUPAC4-[[3-[2-[1-[[1-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]ethyl]-7-[(dimethylamino)methyl]-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile
SMILESCN(C)Cc1c(OCc2ccc(C#N)cc2)ccc2c(CCC3CCN(CC4(CO[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)CC4)CC3)noc12
InChIInChI=1S/C46H56N4O3Si/c1-45(2,3)54(38-12-8-6-9-13-38,39-14-10-7-11-15-39)52-34-46(26-27-46)33-50-28-24-35(25-29-50)20-22-42-40-21-23-43(41(31-49(4)5)44(40)53-48-42)51-32-37-18-16-36(30-47)17-19-37/h6-19,21,23,35H,20,22,24-29,31-34H2,1-5H3
InChIKeyMLDKOULONPMKRB-UHFFFAOYSA-N
MW741.06 g/mol
LogP8.34
Rot. Bonds15

About 4-[[3-[2-[1-[[1-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]ethyl]-7-[(dimethylamino)methyl]-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile

4-[[3-[2-[1-[[1-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]ethyl]-7-[(dimethylamino)methyl]-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile (PubChem CID 68923529) has the molecular formula C46H56N4O3Si and a molecular weight of 741.06 g/mol. Its IUPAC name is 4-[[3-[2-[1-[[1-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]ethyl]-7-[(dimethylamino)methyl]-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile.

Molecular Properties

Compound Name4-[[3-[2-[1-[[1-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]ethyl]-7-[(dimethylamino)methyl]-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile
PubChem CID68923529
Molecular FormulaC46H56N4O3Si
Molecular Weight741.06 g/mol
Exact Mass740.41
IUPAC Name4-[[3-[2-[1-[[1-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]ethyl]-7-[(dimethylamino)methyl]-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile
SMILESCN(C)Cc1c(OCc2ccc(C#N)cc2)ccc2c(CCC3CCN(CC4(CO[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)CC4)CC3)noc12
InChIInChI=1S/C46H56N4O3Si/c1-45(2,3)54(38-12-8-6-9-13-38,39-14-10-7-11-15-39)52-34-46(26-27-46)33-50-28-24-35(25-29-50)20-22-42-40-21-23-43(41(31-49(4)5)44(40)53-48-42)51-32-37-18-16-36(30-47)17-19-37/h6-19,21,23,35H,20,22,24-29,31-34H2,1-5H3
InChIKeyMLDKOULONPMKRB-UHFFFAOYSA-N
XLogP8.34
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.06
LogP ≤ 58.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[[3-[2-[1-[[1-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]ethyl]-7-[(dimethylamino)methyl]-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile with MolForge

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Related Compounds

4-[[7-[(dimethylamino)methyl]-3-[2-[1-(furan-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile
CID 68920452
4-[[3-[2-[1-[[1-(hydroxymethyl)cyclopropyl]methyl]piperidin-4-yl]ethyl]-7-methyl-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile;N-methylmethanamine;dihydrochloride
CID 68922837
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
1-[6-(cyclopropylmethoxy)-3-[2-[1-[[1-(methoxymethyl)cyclohexyl]methyl]piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine
CID 58018961
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
bis(1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-[[1-(methoxymethyl)cyclopropyl]methoxy]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine);1-(bromomethyl)-1-(methoxymethyl)cyclopropane;tert-butyl 4-[2-[7-[(dimethylamino)methyl]-6-[[1-(methoxymethyl)cyclopropyl]methoxy]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate;[1-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methanol;tert-butyl 4-[2-[7-(hydroxymethyl)-6-[[1-(methoxymethyl)cyclopropyl]methoxy]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate;tert-butyl-[[1-(methoxymethyl)cyclopropyl]methoxy]-diphenylsilane;[1-(methoxymethyl)cyclopropyl]methanol;1-[6-[[1-(methoxymethyl)cyclopropyl]methoxy]-3-(2-piperidin-4-ylethyl)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride
CID 158392930
1-[6-(cyclopropylmethoxy)-3-[2-[1-(2-phenylethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride
CID 68923436
4-[[3-[2-(1-benzylpiperidin-4-yl)ethyl]-7-methyl-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile;N-methylmethanamine
CID 68920196
tert-butyl 4-[2-[6-[[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]methoxy]-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate
CID 58018561
1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-(2-phenylethoxy)-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride
CID 68923205
1-[3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-[[1-(3-methoxyprop-1-ynyl)cyclopropyl]methoxy]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine;dihydrochloride
CID 68917973
4-[2-[6-[(5-cyano-2-pyridinyl)methoxy]-7-[(dimethylamino)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid
CID 68922988

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[2-[1-[[1-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]ethyl]-7-[(dimethylamino)methyl]-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile?
The IUPAC name of 4-[[3-[2-[1-[[1-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]ethyl]-7-[(dimethylamino)methyl]-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile (CID 68923529) is 4-[[3-[2-[1-[[1-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]ethyl]-7-[(dimethylamino)methyl]-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile.
What is the SMILES notation for 4-[[3-[2-[1-[[1-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]ethyl]-7-[(dimethylamino)methyl]-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile?
The canonical SMILES for 4-[[3-[2-[1-[[1-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]ethyl]-7-[(dimethylamino)methyl]-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile is CN(C)Cc1c(OCc2ccc(C#N)cc2)ccc2c(CCC3CCN(CC4(CO[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)CC4)CC3)noc12.
What is the InChIKey of 4-[[3-[2-[1-[[1-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]ethyl]-7-[(dimethylamino)methyl]-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile?
The InChIKey is MLDKOULONPMKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H56N4O3Si/c1-45(2,3)54(38-12-8-6-9-13-38,39-14-10-7-11-15-39)52-34-46(26-27-46)33-50-28-24-35(25-29-50)20-22-42-40-21-23-43(41(31-49(4)5)44(40)53-48-42)51-32-37-18-16-36(30-47)17-19-37/h6-19,21,23,35H,20,22,24-29,31-34H2,1-5H3.
What are the key properties of 4-[[3-[2-[1-[[1-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]ethyl]-7-[(dimethylamino)methyl]-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile?
4-[[3-[2-[1-[[1-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]ethyl]-7-[(dimethylamino)methyl]-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile has a molecular weight of 741.06 g/mol, XLogP of 8.34, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[2-[1-[[1-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]ethyl]-7-[(dimethylamino)methyl]-1,2-benzoxazol-6-yl]oxymethyl]benzonitrile is sourced from PubChem (CID 68923529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).