3-[(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-4-yl]-6-[[6-(hydroxymethyl)-3-pyridinyl]methyl]benzo[h]quinazolin-4-one

C30H37N3O4Si — CID 67969874

IUPAC3-[(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-4-yl]-6-[[6-(hydroxymethyl)-3-pyridinyl]methyl]benzo[h]quinazolin-4-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1COCC[C@@H]1n1cnc2c(cc(Cc3ccc(CO)nc3)c3ccccc32)c1=O
InChIInChI=1S/C30H37N3O4Si/c1-30(2,3)38(4,5)37-27-18-36-13-12-26(27)33-19-32-28-24-9-7-6-8-23(24)21(15-25(28)29(33)35)14-20-10-11-22(17-34)31-16-20/h6-11,15-16,19,26-27,34H,12-14,17-18H2,1-5H3/t26-,27-/m0/s1
InChIKeySNHTVUWACNPJIA-SVBPBHIXSA-N
MW531.73 g/mol
LogP5.38
Rot. Bonds6

About 3-[(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-4-yl]-6-[[6-(hydroxymethyl)-3-pyridinyl]methyl]benzo[h]quinazolin-4-one

3-[(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-4-yl]-6-[[6-(hydroxymethyl)-3-pyridinyl]methyl]benzo[h]quinazolin-4-one (PubChem CID 67969874) has the molecular formula C30H37N3O4Si and a molecular weight of 531.73 g/mol. Its IUPAC name is 3-[(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-4-yl]-6-[[6-(hydroxymethyl)-3-pyridinyl]methyl]benzo[h]quinazolin-4-one.

Molecular Properties

Compound Name3-[(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-4-yl]-6-[[6-(hydroxymethyl)-3-pyridinyl]methyl]benzo[h]quinazolin-4-one
PubChem CID67969874
Molecular FormulaC30H37N3O4Si
Molecular Weight531.73 g/mol
Exact Mass531.26
IUPAC Name3-[(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-4-yl]-6-[[6-(hydroxymethyl)-3-pyridinyl]methyl]benzo[h]quinazolin-4-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1COCC[C@@H]1n1cnc2c(cc(Cc3ccc(CO)nc3)c3ccccc32)c1=O
InChIInChI=1S/C30H37N3O4Si/c1-30(2,3)38(4,5)37-27-18-36-13-12-26(27)33-19-32-28-24-9-7-6-8-23(24)21(15-25(28)29(33)35)14-20-10-11-22(17-34)31-16-20/h6-11,15-16,19,26-27,34H,12-14,17-18H2,1-5H3/t26-,27-/m0/s1
InChIKeySNHTVUWACNPJIA-SVBPBHIXSA-N
XLogP5.38
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.73
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 3-[(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-4-yl]-6-[[6-(hydroxymethyl)-3-pyridinyl]methyl]benzo[h]quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-4-yl]-6-[[6-(hydroxymethyl)-3-pyridinyl]methyl]benzo[h]quinazolin-4-one?
The IUPAC name of 3-[(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-4-yl]-6-[[6-(hydroxymethyl)-3-pyridinyl]methyl]benzo[h]quinazolin-4-one (CID 67969874) is 3-[(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-4-yl]-6-[[6-(hydroxymethyl)-3-pyridinyl]methyl]benzo[h]quinazolin-4-one.
What is the SMILES notation for 3-[(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-4-yl]-6-[[6-(hydroxymethyl)-3-pyridinyl]methyl]benzo[h]quinazolin-4-one?
The canonical SMILES for 3-[(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-4-yl]-6-[[6-(hydroxymethyl)-3-pyridinyl]methyl]benzo[h]quinazolin-4-one is CC(C)(C)[Si](C)(C)O[C@H]1COCC[C@@H]1n1cnc2c(cc(Cc3ccc(CO)nc3)c3ccccc32)c1=O.
What is the InChIKey of 3-[(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-4-yl]-6-[[6-(hydroxymethyl)-3-pyridinyl]methyl]benzo[h]quinazolin-4-one?
The InChIKey is SNHTVUWACNPJIA-SVBPBHIXSA-N. The full InChI is InChI=1S/C30H37N3O4Si/c1-30(2,3)38(4,5)37-27-18-36-13-12-26(27)33-19-32-28-24-9-7-6-8-23(24)21(15-25(28)29(33)35)14-20-10-11-22(17-34)31-16-20/h6-11,15-16,19,26-27,34H,12-14,17-18H2,1-5H3/t26-,27-/m0/s1.
What are the key properties of 3-[(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-4-yl]-6-[[6-(hydroxymethyl)-3-pyridinyl]methyl]benzo[h]quinazolin-4-one?
3-[(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-4-yl]-6-[[6-(hydroxymethyl)-3-pyridinyl]methyl]benzo[h]quinazolin-4-one has a molecular weight of 531.73 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-4-yl]-6-[[6-(hydroxymethyl)-3-pyridinyl]methyl]benzo[h]quinazolin-4-one is sourced from PubChem (CID 67969874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).