tert-butyl N-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-(3,3,4,4-tetramethylborolan-1-yl)phenyl]methoxy]phenyl]methyl]-N-(2-hydroxyethyl)carbamate

C37H47BClN3O5 — CID 174074736

About tert-butyl N-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-(3,3,4,4-tetramethylborolan-1-yl)phenyl]methoxy]phenyl]methyl]-N-(2-hydroxyethyl)carbamate

tert-butyl N-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-(3,3,4,4-tetramethylborolan-1-yl)phenyl]methoxy]phenyl]methyl]-N-(2-hydroxyethyl)carbamate (PubChem CID 174074736) has the molecular formula C37H47BClN3O5 and a molecular weight of 660.06 g/mol. Its IUPAC name is tert-butyl N-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-(3,3,4,4-tetramethylborolan-1-yl)phenyl]methoxy]phenyl]methyl]-N-(2-hydroxyethyl)carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-(3,3,4,4-tetramethylborolan-1-yl)phenyl]methoxy]phenyl]methyl]-N-(2-hydroxyethyl)carbamate
• PubChem CID: 174074736
• Molecular Formula: C37H47BClN3O5
• Molecular Weight: 660.06 g/mol
• Exact Mass: 659.33
• IUPAC Name: tert-butyl N-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-(3,3,4,4-tetramethylborolan-1-yl)phenyl]methoxy]phenyl]methyl]-N-(2-hydroxyethyl)carbamate
• SMILES: Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN(CCO)C(=O)OC(C)(C)C)cc2Cl)cccc1B1CC(C)(C)C(C)(C)C1
• InChI: InChI=1S/C37H47BClN3O5/c1-25-28(10-9-11-30(25)38-23-36(5,6)37(7,8)24-38)22-46-33-16-32(45-21-27-14-26(17-40)18-41-19-27)29(15-31(33)39)20-42(12-13-43)34(44)47-35(2,3)4/h9-11,14-16,18-19,43H,12-13,20-24H2,1-8H3
• InChIKey: AAGTUXFNTQPOOT-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 104.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.06
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-(3,3,4,4-tetramethylborolan-1-yl)phenyl]methoxy]phenyl]methyl]-N-(2-hydroxyethyl)carbamate?

The IUPAC name of tert-butyl N-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-(3,3,4,4-tetramethylborolan-1-yl)phenyl]methoxy]phenyl]methyl]-N-(2-hydroxyethyl)carbamate (CID 174074736) is tert-butyl N-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-(3,3,4,4-tetramethylborolan-1-yl)phenyl]methoxy]phenyl]methyl]-N-(2-hydroxyethyl)carbamate.

What is the SMILES notation for tert-butyl N-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-(3,3,4,4-tetramethylborolan-1-yl)phenyl]methoxy]phenyl]methyl]-N-(2-hydroxyethyl)carbamate?

The canonical SMILES for tert-butyl N-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-(3,3,4,4-tetramethylborolan-1-yl)phenyl]methoxy]phenyl]methyl]-N-(2-hydroxyethyl)carbamate is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN(CCO)C(=O)OC(C)(C)C)cc2Cl)cccc1B1CC(C)(C)C(C)(C)C1.

What is the InChIKey of tert-butyl N-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-(3,3,4,4-tetramethylborolan-1-yl)phenyl]methoxy]phenyl]methyl]-N-(2-hydroxyethyl)carbamate?

The InChIKey is AAGTUXFNTQPOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47BClN3O5/c1-25-28(10-9-11-30(25)38-23-36(5,6)37(7,8)24-38)22-46-33-16-32(45-21-27-14-26(17-40)18-41-19-27)29(15-31(33)39)20-42(12-13-43)34(44)47-35(2,3)4/h9-11,14-16,18-19,43H,12-13,20-24H2,1-8H3.

What are the key properties of tert-butyl N-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-(3,3,4,4-tetramethylborolan-1-yl)phenyl]methoxy]phenyl]methyl]-N-(2-hydroxyethyl)carbamate?

tert-butyl N-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-(3,3,4,4-tetramethylborolan-1-yl)phenyl]methoxy]phenyl]methyl]-N-(2-hydroxyethyl)carbamate has a molecular weight of 660.06 g/mol, XLogP of 7.57, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-(3,3,4,4-tetramethylborolan-1-yl)phenyl]methoxy]phenyl]methyl]-N-(2-hydroxyethyl)carbamate is sourced from PubChem (CID 174074736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).