7-hexyl-4-methyl-1,1-di(propan-2-yl)-5-[(3,4,5-trimethoxyphenyl)methyl]-3H-oxasilolo[3,4-c]pyridine

C29H45NO4Si — CID 23834937

IUPAC7-hexyl-4-methyl-1,1-di(propan-2-yl)-5-[(3,4,5-trimethoxyphenyl)methyl]-3H-oxasilolo[3,4-c]pyridine
SMILESCCCCCCc1nc(Cc2cc(OC)c(OC)c(OC)c2)c(C)c2c1[Si](C(C)C)(C(C)C)OC2
InChIInChI=1S/C29H45NO4Si/c1-10-11-12-13-14-24-29-23(18-34-35(29,19(2)3)20(4)5)21(6)25(30-24)15-22-16-26(31-7)28(33-9)27(17-22)32-8/h16-17,19-20H,10-15,18H2,1-9H3
InChIKeyAVQNCYAHTZAPKM-UHFFFAOYSA-N
MW499.77 g/mol
LogP6.63
Rot. Bonds12

About 7-hexyl-4-methyl-1,1-di(propan-2-yl)-5-[(3,4,5-trimethoxyphenyl)methyl]-3H-oxasilolo[3,4-c]pyridine

7-hexyl-4-methyl-1,1-di(propan-2-yl)-5-[(3,4,5-trimethoxyphenyl)methyl]-3H-oxasilolo[3,4-c]pyridine (PubChem CID 23834937) has the molecular formula C29H45NO4Si and a molecular weight of 499.77 g/mol. Its IUPAC name is 7-hexyl-4-methyl-1,1-di(propan-2-yl)-5-[(3,4,5-trimethoxyphenyl)methyl]-3H-oxasilolo[3,4-c]pyridine.

Molecular Properties

Compound Name7-hexyl-4-methyl-1,1-di(propan-2-yl)-5-[(3,4,5-trimethoxyphenyl)methyl]-3H-oxasilolo[3,4-c]pyridine
PubChem CID23834937
Molecular FormulaC29H45NO4Si
Molecular Weight499.77 g/mol
Exact Mass499.31
IUPAC Name7-hexyl-4-methyl-1,1-di(propan-2-yl)-5-[(3,4,5-trimethoxyphenyl)methyl]-3H-oxasilolo[3,4-c]pyridine
SMILESCCCCCCc1nc(Cc2cc(OC)c(OC)c(OC)c2)c(C)c2c1[Si](C(C)C)(C(C)C)OC2
InChIInChI=1S/C29H45NO4Si/c1-10-11-12-13-14-24-29-23(18-34-35(29,19(2)3)20(4)5)21(6)25(30-24)15-22-16-26(31-7)28(33-9)27(17-22)32-8/h16-17,19-20H,10-15,18H2,1-9H3
InChIKeyAVQNCYAHTZAPKM-UHFFFAOYSA-N
XLogP6.63
TPSA49.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.77
LogP ≤ 56.63
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 7-hexyl-4-methyl-1,1-di(propan-2-yl)-5-[(3,4,5-trimethoxyphenyl)methyl]-3H-oxasilolo[3,4-c]pyridine?
The IUPAC name of 7-hexyl-4-methyl-1,1-di(propan-2-yl)-5-[(3,4,5-trimethoxyphenyl)methyl]-3H-oxasilolo[3,4-c]pyridine (CID 23834937) is 7-hexyl-4-methyl-1,1-di(propan-2-yl)-5-[(3,4,5-trimethoxyphenyl)methyl]-3H-oxasilolo[3,4-c]pyridine.
What is the SMILES notation for 7-hexyl-4-methyl-1,1-di(propan-2-yl)-5-[(3,4,5-trimethoxyphenyl)methyl]-3H-oxasilolo[3,4-c]pyridine?
The canonical SMILES for 7-hexyl-4-methyl-1,1-di(propan-2-yl)-5-[(3,4,5-trimethoxyphenyl)methyl]-3H-oxasilolo[3,4-c]pyridine is CCCCCCc1nc(Cc2cc(OC)c(OC)c(OC)c2)c(C)c2c1[Si](C(C)C)(C(C)C)OC2.
What is the InChIKey of 7-hexyl-4-methyl-1,1-di(propan-2-yl)-5-[(3,4,5-trimethoxyphenyl)methyl]-3H-oxasilolo[3,4-c]pyridine?
The InChIKey is AVQNCYAHTZAPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45NO4Si/c1-10-11-12-13-14-24-29-23(18-34-35(29,19(2)3)20(4)5)21(6)25(30-24)15-22-16-26(31-7)28(33-9)27(17-22)32-8/h16-17,19-20H,10-15,18H2,1-9H3.
What are the key properties of 7-hexyl-4-methyl-1,1-di(propan-2-yl)-5-[(3,4,5-trimethoxyphenyl)methyl]-3H-oxasilolo[3,4-c]pyridine?
7-hexyl-4-methyl-1,1-di(propan-2-yl)-5-[(3,4,5-trimethoxyphenyl)methyl]-3H-oxasilolo[3,4-c]pyridine has a molecular weight of 499.77 g/mol, XLogP of 6.63, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hexyl-4-methyl-1,1-di(propan-2-yl)-5-[(3,4,5-trimethoxyphenyl)methyl]-3H-oxasilolo[3,4-c]pyridine is sourced from PubChem (CID 23834937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).