tert-butyl N-[[5-[2-chloro-3-[3-chloro-2-(4-formyl-3-methoxyphenyl)-4-pyridinyl]phenyl]-3-methoxypyrazin-2-yl]methyl]carbamate

C30H28Cl2N4O5 — CID 175513075

About tert-butyl N-[[5-[2-chloro-3-[3-chloro-2-(4-formyl-3-methoxyphenyl)-4-pyridinyl]phenyl]-3-methoxypyrazin-2-yl]methyl]carbamate

tert-butyl N-[[5-[2-chloro-3-[3-chloro-2-(4-formyl-3-methoxyphenyl)-4-pyridinyl]phenyl]-3-methoxypyrazin-2-yl]methyl]carbamate (PubChem CID 175513075) has the molecular formula C30H28Cl2N4O5 and a molecular weight of 595.48 g/mol. Its IUPAC name is tert-butyl N-[[5-[2-chloro-3-[3-chloro-2-(4-formyl-3-methoxyphenyl)-4-pyridinyl]phenyl]-3-methoxypyrazin-2-yl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[5-[2-chloro-3-[3-chloro-2-(4-formyl-3-methoxyphenyl)-4-pyridinyl]phenyl]-3-methoxypyrazin-2-yl]methyl]carbamate
• PubChem CID: 175513075
• Molecular Formula: C30H28Cl2N4O5
• Molecular Weight: 595.48 g/mol
• Exact Mass: 594.14
• IUPAC Name: tert-butyl N-[[5-[2-chloro-3-[3-chloro-2-(4-formyl-3-methoxyphenyl)-4-pyridinyl]phenyl]-3-methoxypyrazin-2-yl]methyl]carbamate
• SMILES: COc1cc(-c2nccc(-c3cccc(-c4cnc(CNC(=O)OC(C)(C)C)c(OC)n4)c3Cl)c2Cl)ccc1C=O
• InChI: InChI=1S/C30H28Cl2N4O5/c1-30(2,3)41-29(38)35-15-23-28(40-5)36-22(14-34-23)21-8-6-7-19(25(21)31)20-11-12-33-27(26(20)32)17-9-10-18(16-37)24(13-17)39-4/h6-14,16H,15H2,1-5H3,(H,35,38)
• InChIKey: CPXSRMBDLGCGNP-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 112.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.48
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-[2-chloro-3-[3-chloro-2-(4-formyl-3-methoxyphenyl)-4-pyridinyl]phenyl]-3-methoxypyrazin-2-yl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[5-[2-chloro-3-[3-chloro-2-(4-formyl-3-methoxyphenyl)-4-pyridinyl]phenyl]-3-methoxypyrazin-2-yl]methyl]carbamate (CID 175513075) is tert-butyl N-[[5-[2-chloro-3-[3-chloro-2-(4-formyl-3-methoxyphenyl)-4-pyridinyl]phenyl]-3-methoxypyrazin-2-yl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[5-[2-chloro-3-[3-chloro-2-(4-formyl-3-methoxyphenyl)-4-pyridinyl]phenyl]-3-methoxypyrazin-2-yl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[5-[2-chloro-3-[3-chloro-2-(4-formyl-3-methoxyphenyl)-4-pyridinyl]phenyl]-3-methoxypyrazin-2-yl]methyl]carbamate is COc1cc(-c2nccc(-c3cccc(-c4cnc(CNC(=O)OC(C)(C)C)c(OC)n4)c3Cl)c2Cl)ccc1C=O.

What is the InChIKey of tert-butyl N-[[5-[2-chloro-3-[3-chloro-2-(4-formyl-3-methoxyphenyl)-4-pyridinyl]phenyl]-3-methoxypyrazin-2-yl]methyl]carbamate?

The InChIKey is CPXSRMBDLGCGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28Cl2N4O5/c1-30(2,3)41-29(38)35-15-23-28(40-5)36-22(14-34-23)21-8-6-7-19(25(21)31)20-11-12-33-27(26(20)32)17-9-10-18(16-37)24(13-17)39-4/h6-14,16H,15H2,1-5H3,(H,35,38).

What are the key properties of tert-butyl N-[[5-[2-chloro-3-[3-chloro-2-(4-formyl-3-methoxyphenyl)-4-pyridinyl]phenyl]-3-methoxypyrazin-2-yl]methyl]carbamate?

tert-butyl N-[[5-[2-chloro-3-[3-chloro-2-(4-formyl-3-methoxyphenyl)-4-pyridinyl]phenyl]-3-methoxypyrazin-2-yl]methyl]carbamate has a molecular weight of 595.48 g/mol, XLogP of 7.03, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[5-[2-chloro-3-[3-chloro-2-(4-formyl-3-methoxyphenyl)-4-pyridinyl]phenyl]-3-methoxypyrazin-2-yl]methyl]carbamate is sourced from PubChem (CID 175513075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).