2-[4-[(R)-[5-[tert-butyl(dimethyl)silyl]oxy-4-cyclopent-2-en-1-yl-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-hydroxymethyl]phenyl]acetonitrile

C34H48N2O2Si — CID 66761584

About 2-[4-[(R)-[5-[tert-butyl(dimethyl)silyl]oxy-4-cyclopent-2-en-1-yl-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-hydroxymethyl]phenyl]acetonitrile

2-[4-[(R)-[5-[tert-butyl(dimethyl)silyl]oxy-4-cyclopent-2-en-1-yl-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-hydroxymethyl]phenyl]acetonitrile (PubChem CID 66761584) has the molecular formula C34H48N2O2Si and a molecular weight of 544.86 g/mol. Its IUPAC name is 2-[4-[(R)-[5-[tert-butyl(dimethyl)silyl]oxy-4-cyclopent-2-en-1-yl-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-hydroxymethyl]phenyl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[(R)-[5-[tert-butyl(dimethyl)silyl]oxy-4-cyclopent-2-en-1-yl-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-hydroxymethyl]phenyl]acetonitrile
• PubChem CID: 66761584
• Molecular Formula: C34H48N2O2Si
• Molecular Weight: 544.86 g/mol
• Exact Mass: 544.35
• IUPAC Name: 2-[4-[(R)-[5-[tert-butyl(dimethyl)silyl]oxy-4-cyclopent-2-en-1-yl-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-hydroxymethyl]phenyl]acetonitrile
• SMILES: CC(C)c1nc2c(c(C3C=CCC3)c1[C@H](O)c1ccc(CC#N)cc1)C(O[Si](C)(C)C(C)(C)C)CC(C)(C)C2
• InChI: InChI=1S/C34H48N2O2Si/c1-22(2)31-30(32(37)25-16-14-23(15-17-25)18-19-35)28(24-12-10-11-13-24)29-26(36-31)20-34(6,7)21-27(29)38-39(8,9)33(3,4)5/h10,12,14-17,22,24,27,32,37H,11,13,18,20-21H2,1-9H3/t24?,27?,32-/m1/s1
• InChIKey: ZARFRXZVROPNJU-OSCSHELXSA-N
• XLogP: 8.82
• TPSA: 66.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.86
LogP ≤ 5	8.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(R)-[5-[tert-butyl(dimethyl)silyl]oxy-4-cyclopent-2-en-1-yl-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-hydroxymethyl]phenyl]acetonitrile?

The IUPAC name of 2-[4-[(R)-[5-[tert-butyl(dimethyl)silyl]oxy-4-cyclopent-2-en-1-yl-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-hydroxymethyl]phenyl]acetonitrile (CID 66761584) is 2-[4-[(R)-[5-[tert-butyl(dimethyl)silyl]oxy-4-cyclopent-2-en-1-yl-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-hydroxymethyl]phenyl]acetonitrile.

What is the SMILES notation for 2-[4-[(R)-[5-[tert-butyl(dimethyl)silyl]oxy-4-cyclopent-2-en-1-yl-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-hydroxymethyl]phenyl]acetonitrile?

The canonical SMILES for 2-[4-[(R)-[5-[tert-butyl(dimethyl)silyl]oxy-4-cyclopent-2-en-1-yl-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-hydroxymethyl]phenyl]acetonitrile is CC(C)c1nc2c(c(C3C=CCC3)c1[C@H](O)c1ccc(CC#N)cc1)C(O[Si](C)(C)C(C)(C)C)CC(C)(C)C2.

What is the InChIKey of 2-[4-[(R)-[5-[tert-butyl(dimethyl)silyl]oxy-4-cyclopent-2-en-1-yl-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-hydroxymethyl]phenyl]acetonitrile?

The InChIKey is ZARFRXZVROPNJU-OSCSHELXSA-N. The full InChI is InChI=1S/C34H48N2O2Si/c1-22(2)31-30(32(37)25-16-14-23(15-17-25)18-19-35)28(24-12-10-11-13-24)29-26(36-31)20-34(6,7)21-27(29)38-39(8,9)33(3,4)5/h10,12,14-17,22,24,27,32,37H,11,13,18,20-21H2,1-9H3/t24?,27?,32-/m1/s1.

What are the key properties of 2-[4-[(R)-[5-[tert-butyl(dimethyl)silyl]oxy-4-cyclopent-2-en-1-yl-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-hydroxymethyl]phenyl]acetonitrile?

2-[4-[(R)-[5-[tert-butyl(dimethyl)silyl]oxy-4-cyclopent-2-en-1-yl-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-hydroxymethyl]phenyl]acetonitrile has a molecular weight of 544.86 g/mol, XLogP of 8.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(R)-[5-[tert-butyl(dimethyl)silyl]oxy-4-cyclopent-2-en-1-yl-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-hydroxymethyl]phenyl]acetonitrile is sourced from PubChem (CID 66761584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).