2-[2-[[3-[1-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydro-1H-inden-4-yl]-2-chlorobenzoyl]amino]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]acetic acid

C31H39ClN4O4Si — CID 175130689

About 2-[2-[[3-[1-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydro-1H-inden-4-yl]-2-chlorobenzoyl]amino]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]acetic acid

2-[2-[[3-[1-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydro-1H-inden-4-yl]-2-chlorobenzoyl]amino]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]acetic acid (PubChem CID 175130689) has the molecular formula C31H39ClN4O4Si and a molecular weight of 595.22 g/mol. Its IUPAC name is 2-[2-[[3-[1-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydro-1H-inden-4-yl]-2-chlorobenzoyl]amino]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[[3-[1-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydro-1H-inden-4-yl]-2-chlorobenzoyl]amino]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]acetic acid
• PubChem CID: 175130689
• Molecular Formula: C31H39ClN4O4Si
• Molecular Weight: 595.22 g/mol
• Exact Mass: 594.24
• IUPAC Name: 2-[2-[[3-[1-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydro-1H-inden-4-yl]-2-chlorobenzoyl]amino]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]acetic acid
• SMILES: Cn1c(NC(=O)c2cccc(-c3cccc4c3CCC4O[Si](C)(C)C(C)(C)C)c2Cl)nc2c1CCN(CC(=O)O)C2
• InChI: InChI=1S/C31H39ClN4O4Si/c1-31(2,3)41(5,6)40-26-14-13-20-19(9-7-10-21(20)26)22-11-8-12-23(28(22)32)29(39)34-30-33-24-17-36(18-27(37)38)16-15-25(24)35(30)4/h7-12,26H,13-18H2,1-6H3,(H,37,38)(H,33,34,39)
• InChIKey: MYXNBFPELIIXOZ-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 96.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.22
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-[1-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydro-1H-inden-4-yl]-2-chlorobenzoyl]amino]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]acetic acid?

The IUPAC name of 2-[2-[[3-[1-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydro-1H-inden-4-yl]-2-chlorobenzoyl]amino]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]acetic acid (CID 175130689) is 2-[2-[[3-[1-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydro-1H-inden-4-yl]-2-chlorobenzoyl]amino]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]acetic acid.

What is the SMILES notation for 2-[2-[[3-[1-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydro-1H-inden-4-yl]-2-chlorobenzoyl]amino]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]acetic acid?

The canonical SMILES for 2-[2-[[3-[1-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydro-1H-inden-4-yl]-2-chlorobenzoyl]amino]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]acetic acid is Cn1c(NC(=O)c2cccc(-c3cccc4c3CCC4O[Si](C)(C)C(C)(C)C)c2Cl)nc2c1CCN(CC(=O)O)C2.

What is the InChIKey of 2-[2-[[3-[1-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydro-1H-inden-4-yl]-2-chlorobenzoyl]amino]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]acetic acid?

The InChIKey is MYXNBFPELIIXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39ClN4O4Si/c1-31(2,3)41(5,6)40-26-14-13-20-19(9-7-10-21(20)26)22-11-8-12-23(28(22)32)29(39)34-30-33-24-17-36(18-27(37)38)16-15-25(24)35(30)4/h7-12,26H,13-18H2,1-6H3,(H,37,38)(H,33,34,39).

What are the key properties of 2-[2-[[3-[1-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydro-1H-inden-4-yl]-2-chlorobenzoyl]amino]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]acetic acid?

2-[2-[[3-[1-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydro-1H-inden-4-yl]-2-chlorobenzoyl]amino]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]acetic acid has a molecular weight of 595.22 g/mol, XLogP of 6.44, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[3-[1-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydro-1H-inden-4-yl]-2-chlorobenzoyl]amino]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]acetic acid is sourced from PubChem (CID 175130689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).