tert-butyl N-[[6-[2-chloro-3-[2-chloro-3-[2-[[(3-hydroxy-3-methylcyclobutyl)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

C42H47Cl2N7O6 — CID 168723295

About tert-butyl N-[[6-[2-chloro-3-[2-chloro-3-[2-[[(3-hydroxy-3-methylcyclobutyl)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-[[(3-hydroxy-3-methylcyclobutyl)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 168723295) has the molecular formula C42H47Cl2N7O6 and a molecular weight of 816.79 g/mol. Its IUPAC name is tert-butyl N-[[6-[2-chloro-3-[2-chloro-3-[2-[[(3-hydroxy-3-methylcyclobutyl)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-[[(3-hydroxy-3-methylcyclobutyl)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: 168723295
• Molecular Formula: C42H47Cl2N7O6
• Molecular Weight: 816.79 g/mol
• Exact Mass: 815.30
• IUPAC Name: tert-butyl N-[[6-[2-chloro-3-[2-chloro-3-[2-[[(3-hydroxy-3-methylcyclobutyl)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(CNC6CC(C)(O)C6)nn5c4)c3Cl)c2Cl)ccc1CN(C[C@@H]1CCC(=O)N1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C42H47Cl2N7O6/c1-41(2,3)57-40(54)50(23-26-14-16-35(52)46-26)21-24-13-15-32(47-38(24)56-6)31-12-8-11-30(37(31)44)29-10-7-9-28(36(29)43)25-17-33-39(53)49(5)34(48-51(33)22-25)20-45-27-18-42(4,55)19-27/h7-13,15,17,22,26-27,45,55H,14,16,18-21,23H2,1-6H3,(H,46,52)/t26-,27?,42?/m0/s1
• InChIKey: QNOWQATVQXWILU-ORPCIKARSA-N
• XLogP: 6.76
• TPSA: 152.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	816.79
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	3
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-[[(3-hydroxy-3-methylcyclobutyl)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-[[(3-hydroxy-3-methylcyclobutyl)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 168723295) is tert-butyl N-[[6-[2-chloro-3-[2-chloro-3-[2-[[(3-hydroxy-3-methylcyclobutyl)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-[[(3-hydroxy-3-methylcyclobutyl)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-[[(3-hydroxy-3-methylcyclobutyl)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(CNC6CC(C)(O)C6)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-[[(3-hydroxy-3-methylcyclobutyl)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 QNOWQATVQXWILU-ORPCIKARSA-N. The full InChI is InChI=1S/C42H47Cl2N7O6/c1-41(2,3)57-40(54)50(23-26-14-16-35(52)46-26)21-24-13-15-32(47-38(24)56-6)31-12-8-11-30(37(31)44)29-10-7-9-28(36(29)43)25-17-33-39(53)49(5)34(48-51(33)22-25)20-45-27-18-42(4,55)19-27/h7-13,15,17,22,26-27,45,55H,14,16,18-21,23H2,1-6H3,(H,46,52)/t26-,27?,42?/m0/s1.

What are the key properties of tert-butyl N-[[6-[2-chloro-3-[2-chloro-3-[2-[[(3-hydroxy-3-methylcyclobutyl)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-[[(3-hydroxy-3-methylcyclobutyl)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 816.79 g/mol, XLogP of 6.76, 11 rotatable bonds, 3 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-[[(3-hydroxy-3-methylcyclobutyl)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 168723295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).