[1-(3-chloro-5-methyl-4-pyridinyl)-3-[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]propoxy]-triethylsilane

C23H38ClNOSi — CID 159162012

IUPAC[1-(3-chloro-5-methyl-4-pyridinyl)-3-[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]propoxy]-triethylsilane
SMILESCC[Si](CC)(CC)OC(CCC1C[C@@H]2[C@H](C1)C2(C)C)c1c(C)cncc1Cl
InChIInChI=1S/C23H38ClNOSi/c1-7-27(8-2,9-3)26-21(22-16(4)14-25-15-20(22)24)11-10-17-12-18-19(13-17)23(18,5)6/h14-15,17-19,21H,7-13H2,1-6H3/t17?,18-,19+,21?
InChIKeyRPCUPPKTGMPKOG-SGBLEOHJSA-N
MW408.10 g/mol
LogP7.57
Rot. Bonds9

About [1-(3-chloro-5-methyl-4-pyridinyl)-3-[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]propoxy]-triethylsilane

[1-(3-chloro-5-methyl-4-pyridinyl)-3-[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]propoxy]-triethylsilane (PubChem CID 159162012) has the molecular formula C23H38ClNOSi and a molecular weight of 408.10 g/mol. Its IUPAC name is [1-(3-chloro-5-methyl-4-pyridinyl)-3-[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]propoxy]-triethylsilane.

Molecular Properties

Compound Name[1-(3-chloro-5-methyl-4-pyridinyl)-3-[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]propoxy]-triethylsilane
PubChem CID159162012
Molecular FormulaC23H38ClNOSi
Molecular Weight408.10 g/mol
Exact Mass407.24
IUPAC Name[1-(3-chloro-5-methyl-4-pyridinyl)-3-[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]propoxy]-triethylsilane
SMILESCC[Si](CC)(CC)OC(CCC1C[C@@H]2[C@H](C1)C2(C)C)c1c(C)cncc1Cl
InChIInChI=1S/C23H38ClNOSi/c1-7-27(8-2,9-3)26-21(22-16(4)14-25-15-20(22)24)11-10-17-12-18-19(13-17)23(18,5)6/h14-15,17-19,21H,7-13H2,1-6H3/t17?,18-,19+,21?
InChIKeyRPCUPPKTGMPKOG-SGBLEOHJSA-N
XLogP7.57
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.10
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-chloro-5-methyl-4-pyridinyl)-3-[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]propoxy]-triethylsilane?
The IUPAC name of [1-(3-chloro-5-methyl-4-pyridinyl)-3-[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]propoxy]-triethylsilane (CID 159162012) is [1-(3-chloro-5-methyl-4-pyridinyl)-3-[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]propoxy]-triethylsilane.
What is the SMILES notation for [1-(3-chloro-5-methyl-4-pyridinyl)-3-[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]propoxy]-triethylsilane?
The canonical SMILES for [1-(3-chloro-5-methyl-4-pyridinyl)-3-[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]propoxy]-triethylsilane is CC[Si](CC)(CC)OC(CCC1C[C@@H]2[C@H](C1)C2(C)C)c1c(C)cncc1Cl.
What is the InChIKey of [1-(3-chloro-5-methyl-4-pyridinyl)-3-[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]propoxy]-triethylsilane?
The InChIKey is RPCUPPKTGMPKOG-SGBLEOHJSA-N. The full InChI is InChI=1S/C23H38ClNOSi/c1-7-27(8-2,9-3)26-21(22-16(4)14-25-15-20(22)24)11-10-17-12-18-19(13-17)23(18,5)6/h14-15,17-19,21H,7-13H2,1-6H3/t17?,18-,19+,21?.
What are the key properties of [1-(3-chloro-5-methyl-4-pyridinyl)-3-[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]propoxy]-triethylsilane?
[1-(3-chloro-5-methyl-4-pyridinyl)-3-[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]propoxy]-triethylsilane has a molecular weight of 408.10 g/mol, XLogP of 7.57, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chloro-5-methyl-4-pyridinyl)-3-[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]propoxy]-triethylsilane is sourced from PubChem (CID 159162012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).