[6-[4-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]phenyl]quinazolin-4-yl]-(2-hydroxyethyl)carbamic acid

C46H36ClN5O6 — CID 135360798

About [6-[4-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]phenyl]quinazolin-4-yl]-(2-hydroxyethyl)carbamic acid

[6-[4-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]phenyl]quinazolin-4-yl]-(2-hydroxyethyl)carbamic acid (PubChem CID 135360798) has the molecular formula C46H36ClN5O6 and a molecular weight of 790.28 g/mol. Its IUPAC name is [6-[4-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]phenyl]quinazolin-4-yl]-(2-hydroxyethyl)carbamic acid.

Molecular Properties

• Compound Name: [6-[4-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]phenyl]quinazolin-4-yl]-(2-hydroxyethyl)carbamic acid
• PubChem CID: 135360798
• Molecular Formula: C46H36ClN5O6
• Molecular Weight: 790.28 g/mol
• Exact Mass: 789.24
• IUPAC Name: [6-[4-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]phenyl]quinazolin-4-yl]-(2-hydroxyethyl)carbamic acid
• SMILES: Cc1c(COc2cc(OCc3cncc(C#N)c3)c(C=O)cc2Cl)cccc1-c1cccc(-c2ccc(-c3ccc4ncnc(N(CCO)C(=O)O)c4c3)cc2)c1C
• InChI: InChI=1S/C46H36ClN5O6/c1-28-35(26-58-44-20-43(36(24-54)19-41(44)47)57-25-31-17-30(21-48)22-49-23-31)5-3-7-38(28)39-8-4-6-37(29(39)2)33-11-9-32(10-12-33)34-13-14-42-40(18-34)45(51-27-50-42)52(15-16-53)46(55)56/h3-14,17-20,22-24,27,53H,15-16,25-26H2,1-2H3,(H,55,56)
• InChIKey: XQFGISHRDQGZBN-UHFFFAOYSA-N
• XLogP: 9.61
• TPSA: 158.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.28
LogP ≤ 5	9.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-[4-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]phenyl]quinazolin-4-yl]-(2-hydroxyethyl)carbamic acid?

The IUPAC name of [6-[4-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]phenyl]quinazolin-4-yl]-(2-hydroxyethyl)carbamic acid (CID 135360798) is [6-[4-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]phenyl]quinazolin-4-yl]-(2-hydroxyethyl)carbamic acid.

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

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

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

The InChIKey is XQFGISHRDQGZBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H36ClN5O6/c1-28-35(26-58-44-20-43(36(24-54)19-41(44)47)57-25-31-17-30(21-48)22-49-23-31)5-3-7-38(28)39-8-4-6-37(29(39)2)33-11-9-32(10-12-33)34-13-14-42-40(18-34)45(51-27-50-42)52(15-16-53)46(55)56/h3-14,17-20,22-24,27,53H,15-16,25-26H2,1-2H3,(H,55,56).

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

[6-[4-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]phenyl]quinazolin-4-yl]-(2-hydroxyethyl)carbamic acid has a molecular weight of 790.28 g/mol, XLogP of 9.61, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[4-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]phenyl]quinazolin-4-yl]-(2-hydroxyethyl)carbamic acid is sourced from PubChem (CID 135360798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).