N-(3-chloro-4-morpholin-4-ylphenyl)-2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]acetamide

C30H31ClN4O6 — CID 166630869

IUPACN-(3-chloro-4-morpholin-4-ylphenyl)-2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]acetamide
SMILESCOc1cc(OC)c2c(=O)[nH]c(-c3cc(C)c(OCC(=O)Nc4ccc(N5CCOCC5)c(Cl)c4)c(C)c3)nc2c1
InChIInChI=1S/C30H31ClN4O6/c1-17-11-19(29-33-23-14-21(38-3)15-25(39-4)27(23)30(37)34-29)12-18(2)28(17)41-16-26(36)32-20-5-6-24(22(31)13-20)35-7-9-40-10-8-35/h5-6,11-15H,7-10,16H2,1-4H3,(H,32,36)(H,33,34,37)
InChIKeyAFYNVOUNUJKXQE-UHFFFAOYSA-N
MW579.05 g/mol
LogP4.73
Rot. Bonds8

About N-(3-chloro-4-morpholin-4-ylphenyl)-2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]acetamide

N-(3-chloro-4-morpholin-4-ylphenyl)-2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]acetamide (PubChem CID 166630869) has the molecular formula C30H31ClN4O6 and a molecular weight of 579.05 g/mol. Its IUPAC name is N-(3-chloro-4-morpholin-4-ylphenyl)-2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-morpholin-4-ylphenyl)-2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]acetamide
PubChem CID166630869
Molecular FormulaC30H31ClN4O6
Molecular Weight579.05 g/mol
Exact Mass578.19
IUPAC NameN-(3-chloro-4-morpholin-4-ylphenyl)-2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]acetamide
SMILESCOc1cc(OC)c2c(=O)[nH]c(-c3cc(C)c(OCC(=O)Nc4ccc(N5CCOCC5)c(Cl)c4)c(C)c3)nc2c1
InChIInChI=1S/C30H31ClN4O6/c1-17-11-19(29-33-23-14-21(38-3)15-25(39-4)27(23)30(37)34-29)12-18(2)28(17)41-16-26(36)32-20-5-6-24(22(31)13-20)35-7-9-40-10-8-35/h5-6,11-15H,7-10,16H2,1-4H3,(H,32,36)(H,33,34,37)
InChIKeyAFYNVOUNUJKXQE-UHFFFAOYSA-N
XLogP4.73
TPSA115.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.05
LogP ≤ 54.73
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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Related Compounds

N-(3-chloro-4-morpholin-4-ylphenyl)-2-(4-methylphenoxy)acetamide
CID 1114490
3-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]propane-1-sulfonic acid
CID 136501064
2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one;N'-hydroxy-N-phenyloctanediamide
CID 176514908
2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)phenoxy]-N-(oxan-4-ylmethyl)acetamide
CID 166633689
2-[2-chloro-4-[(3-chloro-4-morpholin-4-ylanilino)methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66539332
2-[4-(2-ethoxyethoxy)-3,5-dimethylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one
CID 166705083
2-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-3,5-dimethylphenyl]-5,7-dimethoxy-3H-quinazolin-4-one
CID 137133602
N-(3-chloro-4-pyrrolidin-1-ylphenyl)-2-(2,4-dichloro-6-methylphenoxy)acetamide
CID 4043146
2-(2,6-dimethylphenoxy)-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetamide
CID 25438009
3-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenyl]propanamide
CID 136611317
2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethoxyphenoxy]ethyl N-(4-fluorophenyl)carbamate
CID 142764227
2-(4-chloro-2-methylphenoxy)-N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]acetamide
CID 1016468

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-morpholin-4-ylphenyl)-2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]acetamide?
The IUPAC name of N-(3-chloro-4-morpholin-4-ylphenyl)-2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]acetamide (CID 166630869) is N-(3-chloro-4-morpholin-4-ylphenyl)-2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]acetamide.
What is the SMILES notation for N-(3-chloro-4-morpholin-4-ylphenyl)-2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]acetamide?
The canonical SMILES for N-(3-chloro-4-morpholin-4-ylphenyl)-2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]acetamide is COc1cc(OC)c2c(=O)[nH]c(-c3cc(C)c(OCC(=O)Nc4ccc(N5CCOCC5)c(Cl)c4)c(C)c3)nc2c1.
What is the InChIKey of N-(3-chloro-4-morpholin-4-ylphenyl)-2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]acetamide?
The InChIKey is AFYNVOUNUJKXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN4O6/c1-17-11-19(29-33-23-14-21(38-3)15-25(39-4)27(23)30(37)34-29)12-18(2)28(17)41-16-26(36)32-20-5-6-24(22(31)13-20)35-7-9-40-10-8-35/h5-6,11-15H,7-10,16H2,1-4H3,(H,32,36)(H,33,34,37).
What are the key properties of N-(3-chloro-4-morpholin-4-ylphenyl)-2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]acetamide?
N-(3-chloro-4-morpholin-4-ylphenyl)-2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]acetamide has a molecular weight of 579.05 g/mol, XLogP of 4.73, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-morpholin-4-ylphenyl)-2-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)-2,6-dimethylphenoxy]acetamide is sourced from PubChem (CID 166630869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).