tert-butyl N-[[6-[2-chloro-3-[2-chloro-3-[2-[[2-hydroxypropyl(methyl)amino]methyl]-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate

C41H47Cl2N7O6 — CID 166693527

About tert-butyl N-[[6-[2-chloro-3-[2-chloro-3-[2-[[2-hydroxypropyl(methyl)amino]methyl]-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate

tert-butyl N-[[6-[2-chloro-3-[2-chloro-3-[2-[[2-hydroxypropyl(methyl)amino]methyl]-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate (PubChem CID 166693527) has the molecular formula C41H47Cl2N7O6 and a molecular weight of 804.78 g/mol. Its IUPAC name is tert-butyl N-[[6-[2-chloro-3-[2-chloro-3-[2-[[2-hydroxypropyl(methyl)amino]methyl]-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[6-[2-chloro-3-[2-chloro-3-[2-[[2-hydroxypropyl(methyl)amino]methyl]-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
• PubChem CID: 166693527
• Molecular Formula: C41H47Cl2N7O6
• Molecular Weight: 804.78 g/mol
• Exact Mass: 803.30
• IUPAC Name: tert-butyl N-[[6-[2-chloro-3-[2-chloro-3-[2-[[2-hydroxypropyl(methyl)amino]methyl]-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4cc5c(=O)n(C)c(CN(C)CC(C)O)nn5c4)c3Cl)c2Cl)ccc1CN(C[C@@H]1CCC(=O)N1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C41H47Cl2N7O6/c1-24(51)19-47(5)23-34-46-50-21-26(18-33(50)39(53)48(34)6)28-10-8-11-29(36(28)42)30-12-9-13-31(37(30)43)32-16-14-25(38(45-32)55-7)20-49(40(54)56-41(2,3)4)22-27-15-17-35(52)44-27/h8-14,16,18,21,24,27,51H,15,17,19-20,22-23H2,1-7H3,(H,44,52)/t24?,27-/m0/s1
• InChIKey: SLVUQZPKNWJDPA-WKDCXCOVSA-N
• XLogP: 6.57
• TPSA: 143.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	804.78
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[[6-[2-chloro-3-[2-chloro-3-[2-[[2-hydroxypropyl(methyl)amino]methyl]-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate (CID 166693527) is tert-butyl N-[[6-[2-chloro-3-[2-chloro-3-[2-[[2-hydroxypropyl(methyl)amino]methyl]-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate.

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

The canonical SMILES for tert-butyl N-[[6-[2-chloro-3-[2-chloro-3-[2-[[2-hydroxypropyl(methyl)amino]methyl]-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate is COc1nc(-c2cccc(-c3cccc(-c4cc5c(=O)n(C)c(CN(C)CC(C)O)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-[2-chloro-3-[2-chloro-3-[2-[[2-hydroxypropyl(methyl)amino]methyl]-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate?

The InChIKey is SLVUQZPKNWJDPA-WKDCXCOVSA-N. The full InChI is InChI=1S/C41H47Cl2N7O6/c1-24(51)19-47(5)23-34-46-50-21-26(18-33(50)39(53)48(34)6)28-10-8-11-29(36(28)42)30-12-9-13-31(37(30)43)32-16-14-25(38(45-32)55-7)20-49(40(54)56-41(2,3)4)22-27-15-17-35(52)44-27/h8-14,16,18,21,24,27,51H,15,17,19-20,22-23H2,1-7H3,(H,44,52)/t24?,27-/m0/s1.

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

tert-butyl N-[[6-[2-chloro-3-[2-chloro-3-[2-[[2-hydroxypropyl(methyl)amino]methyl]-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate has a molecular weight of 804.78 g/mol, XLogP of 6.57, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[6-[2-chloro-3-[2-chloro-3-[2-[[2-hydroxypropyl(methyl)amino]methyl]-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate is sourced from PubChem (CID 166693527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).