tert-butyl N-[[6-[3-[2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-chloro-4-pyridinyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate

C42H51Cl2N7O6Si — CID 170696908

About tert-butyl N-[[6-[3-[2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-chloro-4-pyridinyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate

tert-butyl N-[[6-[3-[2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-chloro-4-pyridinyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate (PubChem CID 170696908) has the molecular formula C42H51Cl2N7O6Si and a molecular weight of 848.90 g/mol. Its IUPAC name is tert-butyl N-[[6-[3-[2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-chloro-4-pyridinyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[6-[3-[2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-chloro-4-pyridinyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
• PubChem CID: 170696908
• Molecular Formula: C42H51Cl2N7O6Si
• Molecular Weight: 848.90 g/mol
• Exact Mass: 847.30
• IUPAC Name: tert-butyl N-[[6-[3-[2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-chloro-4-pyridinyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
• SMILES: COc1nc(-c2cccc(-c3ccnc(-c4cc5c(=O)n(C)c(CO[Si](C)(C)C(C)(C)C)nn5c4)c3Cl)c2Cl)ccc1CN(C[C@@H]1CCC(=O)N1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C42H51Cl2N7O6Si/c1-41(2,3)57-40(54)50(23-27-15-17-34(52)46-27)21-25-14-16-31(47-38(25)55-8)30-13-11-12-28(35(30)43)29-18-19-45-37(36(29)44)26-20-32-39(53)49(7)33(48-51(32)22-26)24-56-58(9,10)42(4,5)6/h11-14,16,18-20,22,27H,15,17,21,23-24H2,1-10H3,(H,46,52)/t27-/m0/s1
• InChIKey: JWBGTDYXLQJFNF-MHZLTWQESA-N
• XLogP: 8.68
• TPSA: 142.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	848.90
LogP ≤ 5	8.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[6-[3-[2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-chloro-4-pyridinyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[6-[3-[2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-chloro-4-pyridinyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate (CID 170696908) is tert-butyl N-[[6-[3-[2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-chloro-4-pyridinyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[6-[3-[2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-chloro-4-pyridinyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[6-[3-[2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-chloro-4-pyridinyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate is COc1nc(-c2cccc(-c3ccnc(-c4cc5c(=O)n(C)c(CO[Si](C)(C)C(C)(C)C)nn5c4)c3Cl)c2Cl)ccc1CN(C[C@@H]1CCC(=O)N1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[[6-[3-[2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-chloro-4-pyridinyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate?

The InChIKey is JWBGTDYXLQJFNF-MHZLTWQESA-N. The full InChI is InChI=1S/C42H51Cl2N7O6Si/c1-41(2,3)57-40(54)50(23-27-15-17-34(52)46-27)21-25-14-16-31(47-38(25)55-8)30-13-11-12-28(35(30)43)29-18-19-45-37(36(29)44)26-20-32-39(53)49(7)33(48-51(32)22-26)24-56-58(9,10)42(4,5)6/h11-14,16,18-20,22,27H,15,17,21,23-24H2,1-10H3,(H,46,52)/t27-/m0/s1.

What are the key properties of tert-butyl N-[[6-[3-[2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-chloro-4-pyridinyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate?

tert-butyl N-[[6-[3-[2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-chloro-4-pyridinyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate has a molecular weight of 848.90 g/mol, XLogP of 8.68, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[6-[3-[2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-chloro-4-pyridinyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate is sourced from PubChem (CID 170696908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).