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

C37H36Cl2N6O6 — CID 175900177

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

tert-butyl N-[[6-[2-chloro-3-[2-chloro-3-(2-formyl-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl)phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[(5-oxopyrrolidin-2-yl)methyl]carbamate (PubChem CID 175900177) has the molecular formula C37H36Cl2N6O6 and a molecular weight of 731.64 g/mol. Its IUPAC name is tert-butyl N-[[6-[2-chloro-3-[2-chloro-3-(2-formyl-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl)phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[(5-oxopyrrolidin-2-yl)methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[6-[2-chloro-3-[2-chloro-3-(2-formyl-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl)phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[(5-oxopyrrolidin-2-yl)methyl]carbamate
• PubChem CID: 175900177
• Molecular Formula: C37H36Cl2N6O6
• Molecular Weight: 731.64 g/mol
• Exact Mass: 730.21
• IUPAC Name: tert-butyl N-[[6-[2-chloro-3-[2-chloro-3-(2-formyl-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl)phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[(5-oxopyrrolidin-2-yl)methyl]carbamate
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4cc5c(=O)n(C)c(C=O)nn5c4)c3Cl)c2Cl)ccc1CN(CC1CCC(=O)N1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C37H36Cl2N6O6/c1-37(2,3)51-36(49)44(19-23-13-15-31(47)40-23)17-21-12-14-28(41-34(21)50-5)27-11-7-10-26(33(27)39)25-9-6-8-24(32(25)38)22-16-29-35(48)43(4)30(20-46)42-45(29)18-22/h6-12,14,16,18,20,23H,13,15,17,19H2,1-5H3,(H,40,47)
• InChIKey: SNKKUKKKTDAMJT-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 137.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.64
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[[6-[2-chloro-3-[2-chloro-3-(2-formyl-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl)phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[(5-oxopyrrolidin-2-yl)methyl]carbamate (CID 175900177) is tert-butyl N-[[6-[2-chloro-3-[2-chloro-3-(2-formyl-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl)phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[(5-oxopyrrolidin-2-yl)methyl]carbamate.

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

The canonical SMILES for tert-butyl N-[[6-[2-chloro-3-[2-chloro-3-(2-formyl-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl)phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[(5-oxopyrrolidin-2-yl)methyl]carbamate is COc1nc(-c2cccc(-c3cccc(-c4cc5c(=O)n(C)c(C=O)nn5c4)c3Cl)c2Cl)ccc1CN(CC1CCC(=O)N1)C(=O)OC(C)(C)C.

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

The InChIKey is SNKKUKKKTDAMJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36Cl2N6O6/c1-37(2,3)51-36(49)44(19-23-13-15-31(47)40-23)17-21-12-14-28(41-34(21)50-5)27-11-7-10-26(33(27)39)25-9-6-8-24(32(25)38)22-16-29-35(48)43(4)30(20-46)42-45(29)18-22/h6-12,14,16,18,20,23H,13,15,17,19H2,1-5H3,(H,40,47).

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

tert-butyl N-[[6-[2-chloro-3-[2-chloro-3-(2-formyl-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl)phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[(5-oxopyrrolidin-2-yl)methyl]carbamate has a molecular weight of 731.64 g/mol, XLogP of 6.57, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[6-[2-chloro-3-[2-chloro-3-(2-formyl-3-methyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl)phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-[(5-oxopyrrolidin-2-yl)methyl]carbamate is sourced from PubChem (CID 175900177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).