[6-[3-[2-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl]-3-chloro-4-pyridinyl]-2-chlorophenyl]-4-chloro-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid

C42H50Cl3N5O6Si — CID 174187532

About [6-[3-[2-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl]-3-chloro-4-pyridinyl]-2-chlorophenyl]-4-chloro-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid

[6-[3-[2-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl]-3-chloro-4-pyridinyl]-2-chlorophenyl]-4-chloro-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid (PubChem CID 174187532) has the molecular formula C42H50Cl3N5O6Si and a molecular weight of 855.34 g/mol. Its IUPAC name is [6-[3-[2-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl]-3-chloro-4-pyridinyl]-2-chlorophenyl]-4-chloro-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid.

Molecular Properties

• Compound Name: [6-[3-[2-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl]-3-chloro-4-pyridinyl]-2-chlorophenyl]-4-chloro-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid
• PubChem CID: 174187532
• Molecular Formula: C42H50Cl3N5O6Si
• Molecular Weight: 855.34 g/mol
• Exact Mass: 853.26
• IUPAC Name: [6-[3-[2-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl]-3-chloro-4-pyridinyl]-2-chlorophenyl]-4-chloro-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid
• SMILES: COc1cc(-c2nccc(-c3cccc(-c4cc(Cl)c(CN(CC5CCC(=O)N5)C(=O)O)c(OC)n4)c3Cl)c2Cl)cc2c1CN(CCO[Si](C)(C)C(C)(C)C)CC2
• InChI: InChI=1S/C42H50Cl3N5O6Si/c1-42(2,3)57(6,7)56-18-17-49-16-14-25-19-26(20-35(54-4)31(25)23-49)39-38(45)29(13-15-46-39)28-9-8-10-30(37(28)44)34-21-33(43)32(40(48-34)55-5)24-50(41(52)53)22-27-11-12-36(51)47-27/h8-10,13,15,19-21,27H,11-12,14,16-18,22-24H2,1-7H3,(H,47,51)(H,52,53)
• InChIKey: ZOQTXKWUXFBJCI-UHFFFAOYSA-N
• XLogP: 9.59
• TPSA: 126.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.34
LogP ≤ 5	9.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-[3-[2-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl]-3-chloro-4-pyridinyl]-2-chlorophenyl]-4-chloro-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid?

The IUPAC name of [6-[3-[2-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl]-3-chloro-4-pyridinyl]-2-chlorophenyl]-4-chloro-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid (CID 174187532) is [6-[3-[2-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl]-3-chloro-4-pyridinyl]-2-chlorophenyl]-4-chloro-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid.

What is the SMILES notation for [6-[3-[2-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl]-3-chloro-4-pyridinyl]-2-chlorophenyl]-4-chloro-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid?

The canonical SMILES for [6-[3-[2-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl]-3-chloro-4-pyridinyl]-2-chlorophenyl]-4-chloro-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid is COc1cc(-c2nccc(-c3cccc(-c4cc(Cl)c(CN(CC5CCC(=O)N5)C(=O)O)c(OC)n4)c3Cl)c2Cl)cc2c1CN(CCO[Si](C)(C)C(C)(C)C)CC2.

What is the InChIKey of [6-[3-[2-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl]-3-chloro-4-pyridinyl]-2-chlorophenyl]-4-chloro-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid?

The InChIKey is ZOQTXKWUXFBJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50Cl3N5O6Si/c1-42(2,3)57(6,7)56-18-17-49-16-14-25-19-26(20-35(54-4)31(25)23-49)39-38(45)29(13-15-46-39)28-9-8-10-30(37(28)44)34-21-33(43)32(40(48-34)55-5)24-50(41(52)53)22-27-11-12-36(51)47-27/h8-10,13,15,19-21,27H,11-12,14,16-18,22-24H2,1-7H3,(H,47,51)(H,52,53).

What are the key properties of [6-[3-[2-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl]-3-chloro-4-pyridinyl]-2-chlorophenyl]-4-chloro-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid?

[6-[3-[2-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl]-3-chloro-4-pyridinyl]-2-chlorophenyl]-4-chloro-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid has a molecular weight of 855.34 g/mol, XLogP of 9.59, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[3-[2-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl]-3-chloro-4-pyridinyl]-2-chlorophenyl]-4-chloro-2-methoxy-3-pyridinyl]methyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid is sourced from PubChem (CID 174187532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).