2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide

C31H35N5O5 — CID 166635133

IUPAC2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
SMILESCOc1cc(OC)c2c(=O)[nH]c(-c3cc(C)c(OCC(=O)Nc4ccc(N5CCN(C)CC5)cc4)c(C)c3)nc2c1
InChIInChI=1S/C31H35N5O5/c1-19-14-21(30-33-25-16-24(39-4)17-26(40-5)28(25)31(38)34-30)15-20(2)29(19)41-18-27(37)32-22-6-8-23(9-7-22)36-12-10-35(3)11-13-36/h6-9,14-17H,10-13,18H2,1-5H3,(H,32,37)(H,33,34,38)
InChIKeyIOVRABNFDZBFAT-UHFFFAOYSA-N
MW557.65 g/mol
LogP3.99
Rot. Bonds8

About 2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide

2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide (PubChem CID 166635133) has the molecular formula C31H35N5O5 and a molecular weight of 557.65 g/mol. Its IUPAC name is 2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
PubChem CID166635133
Molecular FormulaC31H35N5O5
Molecular Weight557.65 g/mol
Exact Mass557.26
IUPAC Name2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
SMILESCOc1cc(OC)c2c(=O)[nH]c(-c3cc(C)c(OCC(=O)Nc4ccc(N5CCN(C)CC5)cc4)c(C)c3)nc2c1
InChIInChI=1S/C31H35N5O5/c1-19-14-21(30-33-25-16-24(39-4)17-26(40-5)28(25)31(38)34-30)15-20(2)29(19)41-18-27(37)32-22-6-8-23(9-7-22)36-12-10-35(3)11-13-36/h6-9,14-17H,10-13,18H2,1-5H3,(H,32,37)(H,33,34,38)
InChIKeyIOVRABNFDZBFAT-UHFFFAOYSA-N
XLogP3.99
TPSA109.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.65
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide?
The IUPAC name of 2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide (CID 166635133) is 2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide.
What is the SMILES notation for 2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide?
The canonical SMILES for 2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide is COc1cc(OC)c2c(=O)[nH]c(-c3cc(C)c(OCC(=O)Nc4ccc(N5CCN(C)CC5)cc4)c(C)c3)nc2c1.
What is the InChIKey of 2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide?
The InChIKey is IOVRABNFDZBFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O5/c1-19-14-21(30-33-25-16-24(39-4)17-26(40-5)28(25)31(38)34-30)15-20(2)29(19)41-18-27(37)32-22-6-8-23(9-7-22)36-12-10-35(3)11-13-36/h6-9,14-17H,10-13,18H2,1-5H3,(H,32,37)(H,33,34,38).
What are the key properties of 2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide?
2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide has a molecular weight of 557.65 g/mol, XLogP of 3.99, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide is sourced from PubChem (CID 166635133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).