N-[[(1S)-3-(1,3-dihydroisoindol-2-yl)-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-bis(4-methylphenyl)silyl]-2-methylpropan-2-amine

C35H42N2Si — CID 58649079

About N-[[(1S)-3-(1,3-dihydroisoindol-2-yl)-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-bis(4-methylphenyl)silyl]-2-methylpropan-2-amine

N-[[(1S)-3-(1,3-dihydroisoindol-2-yl)-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-bis(4-methylphenyl)silyl]-2-methylpropan-2-amine (PubChem CID 58649079) has the molecular formula C35H42N2Si and a molecular weight of 518.82 g/mol. Its IUPAC name is N-[[(1S)-3-(1,3-dihydroisoindol-2-yl)-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-bis(4-methylphenyl)silyl]-2-methylpropan-2-amine.

Molecular Properties

• Compound Name: N-[[(1S)-3-(1,3-dihydroisoindol-2-yl)-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-bis(4-methylphenyl)silyl]-2-methylpropan-2-amine
• PubChem CID: 58649079
• Molecular Formula: C35H42N2Si
• Molecular Weight: 518.82 g/mol
• Exact Mass: 518.31
• IUPAC Name: N-[[(1S)-3-(1,3-dihydroisoindol-2-yl)-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-bis(4-methylphenyl)silyl]-2-methylpropan-2-amine
• SMILES: Cc1ccc([Si](NC(C)(C)C)(c2ccc(C)cc2)[C@H]2CC(N3Cc4ccccc4C3)C3C=CC=CC32)cc1
• InChI: InChI=1S/C35H42N2Si/c1-25-14-18-29(19-15-25)38(36-35(3,4)5,30-20-16-26(2)17-21-30)34-22-33(31-12-8-9-13-32(31)34)37-23-27-10-6-7-11-28(27)24-37/h6-21,31-34,36H,22-24H2,1-5H3/t31?,32?,33?,34-/m0/s1
• InChIKey: JSKMRVIKUMJTEI-ZYRMJYDVSA-N
• XLogP: 6.27
• TPSA: 15.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.82
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[(1S)-3-(1,3-dihydroisoindol-2-yl)-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-bis(4-methylphenyl)silyl]-2-methylpropan-2-amine?

The IUPAC name of N-[[(1S)-3-(1,3-dihydroisoindol-2-yl)-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-bis(4-methylphenyl)silyl]-2-methylpropan-2-amine (CID 58649079) is N-[[(1S)-3-(1,3-dihydroisoindol-2-yl)-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-bis(4-methylphenyl)silyl]-2-methylpropan-2-amine.

What is the SMILES notation for N-[[(1S)-3-(1,3-dihydroisoindol-2-yl)-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-bis(4-methylphenyl)silyl]-2-methylpropan-2-amine?

The canonical SMILES for N-[[(1S)-3-(1,3-dihydroisoindol-2-yl)-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-bis(4-methylphenyl)silyl]-2-methylpropan-2-amine is Cc1ccc([Si](NC(C)(C)C)(c2ccc(C)cc2)[C@H]2CC(N3Cc4ccccc4C3)C3C=CC=CC32)cc1.

What is the InChIKey of N-[[(1S)-3-(1,3-dihydroisoindol-2-yl)-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-bis(4-methylphenyl)silyl]-2-methylpropan-2-amine?

The InChIKey is JSKMRVIKUMJTEI-ZYRMJYDVSA-N. The full InChI is InChI=1S/C35H42N2Si/c1-25-14-18-29(19-15-25)38(36-35(3,4)5,30-20-16-26(2)17-21-30)34-22-33(31-12-8-9-13-32(31)34)37-23-27-10-6-7-11-28(27)24-37/h6-21,31-34,36H,22-24H2,1-5H3/t31?,32?,33?,34-/m0/s1.

What are the key properties of N-[[(1S)-3-(1,3-dihydroisoindol-2-yl)-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-bis(4-methylphenyl)silyl]-2-methylpropan-2-amine?

N-[[(1S)-3-(1,3-dihydroisoindol-2-yl)-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-bis(4-methylphenyl)silyl]-2-methylpropan-2-amine has a molecular weight of 518.82 g/mol, XLogP of 6.27, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(1S)-3-(1,3-dihydroisoindol-2-yl)-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-bis(4-methylphenyl)silyl]-2-methylpropan-2-amine is sourced from PubChem (CID 58649079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).