tert-butyl N-[6-[4-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]phenyl]quinazolin-4-yl]-N-(2-hydroxyethyl)carbamate

C50H44ClN5O6 — CID 140933744

About tert-butyl N-[6-[4-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]phenyl]quinazolin-4-yl]-N-(2-hydroxyethyl)carbamate

tert-butyl N-[6-[4-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]phenyl]quinazolin-4-yl]-N-(2-hydroxyethyl)carbamate (PubChem CID 140933744) has the molecular formula C50H44ClN5O6 and a molecular weight of 846.38 g/mol. Its IUPAC name is tert-butyl N-[6-[4-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]phenyl]quinazolin-4-yl]-N-(2-hydroxyethyl)carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[6-[4-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]phenyl]quinazolin-4-yl]-N-(2-hydroxyethyl)carbamate
• PubChem CID: 140933744
• Molecular Formula: C50H44ClN5O6
• Molecular Weight: 846.38 g/mol
• Exact Mass: 845.30
• IUPAC Name: tert-butyl N-[6-[4-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]phenyl]quinazolin-4-yl]-N-(2-hydroxyethyl)carbamate
• SMILES: Cc1c(COc2cc(OCc3cncc(C#N)c3)c(C=O)cc2Cl)cccc1-c1cccc(-c2ccc(-c3ccc4ncnc(N(CCO)C(=O)OC(C)(C)C)c4c3)cc2)c1C
• InChI: InChI=1S/C50H44ClN5O6/c1-31-38(29-61-47-23-46(39(27-58)22-44(47)51)60-28-34-20-33(24-52)25-53-26-34)8-6-10-41(31)42-11-7-9-40(32(42)2)36-14-12-35(13-15-36)37-16-17-45-43(21-37)48(55-30-54-45)56(18-19-57)49(59)62-50(3,4)5/h6-17,20-23,25-27,30,57H,18-19,28-29H2,1-5H3
• InChIKey: GYXGSMTUKYCAEB-UHFFFAOYSA-N
• XLogP: 10.87
• TPSA: 147.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.38
LogP ≤ 5	10.87
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-[4-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]phenyl]quinazolin-4-yl]-N-(2-hydroxyethyl)carbamate?

The IUPAC name of tert-butyl N-[6-[4-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]phenyl]quinazolin-4-yl]-N-(2-hydroxyethyl)carbamate (CID 140933744) is tert-butyl N-[6-[4-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]phenyl]quinazolin-4-yl]-N-(2-hydroxyethyl)carbamate.

What is the SMILES notation for tert-butyl N-[6-[4-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]phenyl]quinazolin-4-yl]-N-(2-hydroxyethyl)carbamate?

The canonical SMILES for tert-butyl N-[6-[4-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]phenyl]quinazolin-4-yl]-N-(2-hydroxyethyl)carbamate is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(C=O)cc2Cl)cccc1-c1cccc(-c2ccc(-c3ccc4ncnc(N(CCO)C(=O)OC(C)(C)C)c4c3)cc2)c1C.

What is the InChIKey of tert-butyl N-[6-[4-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]phenyl]quinazolin-4-yl]-N-(2-hydroxyethyl)carbamate?

The InChIKey is GYXGSMTUKYCAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H44ClN5O6/c1-31-38(29-61-47-23-46(39(27-58)22-44(47)51)60-28-34-20-33(24-52)25-53-26-34)8-6-10-41(31)42-11-7-9-40(32(42)2)36-14-12-35(13-15-36)37-16-17-45-43(21-37)48(55-30-54-45)56(18-19-57)49(59)62-50(3,4)5/h6-17,20-23,25-27,30,57H,18-19,28-29H2,1-5H3.

What are the key properties of tert-butyl N-[6-[4-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]phenyl]quinazolin-4-yl]-N-(2-hydroxyethyl)carbamate?

tert-butyl N-[6-[4-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]phenyl]quinazolin-4-yl]-N-(2-hydroxyethyl)carbamate has a molecular weight of 846.38 g/mol, XLogP of 10.87, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[6-[4-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]phenyl]quinazolin-4-yl]-N-(2-hydroxyethyl)carbamate is sourced from PubChem (CID 140933744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).