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

C24H29N5O5 — CID 135415503

IUPAC2-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide
SMILESCOc1cc2nc(CN(C)CC(=O)Nc3ccc(N4CCOCC4)cc3)[nH]c(=O)c2cc1OC
InChIInChI=1S/C24H29N5O5/c1-28(14-22-26-19-13-21(33-3)20(32-2)12-18(19)24(31)27-22)15-23(30)25-16-4-6-17(7-5-16)29-8-10-34-11-9-29/h4-7,12-13H,8-11,14-15H2,1-3H3,(H,25,30)(H,26,27,31)
InChIKeyQPTPEVRWZQRGSG-UHFFFAOYSA-N
MW467.53 g/mol
LogP1.85
Rot. Bonds8

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

2-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide (PubChem CID 135415503) has the molecular formula C24H29N5O5 and a molecular weight of 467.53 g/mol. Its IUPAC name is 2-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide
PubChem CID135415503
Molecular FormulaC24H29N5O5
Molecular Weight467.53 g/mol
Exact Mass467.22
IUPAC Name2-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide
SMILESCOc1cc2nc(CN(C)CC(=O)Nc3ccc(N4CCOCC4)cc3)[nH]c(=O)c2cc1OC
InChIInChI=1S/C24H29N5O5/c1-28(14-22-26-19-13-21(33-3)20(32-2)12-18(19)24(31)27-22)15-23(30)25-16-4-6-17(7-5-16)29-8-10-34-11-9-29/h4-7,12-13H,8-11,14-15H2,1-3H3,(H,25,30)(H,26,27,31)
InChIKeyQPTPEVRWZQRGSG-UHFFFAOYSA-N
XLogP1.85
TPSA109.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 51.85
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-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide?
The IUPAC name of 2-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide (CID 135415503) is 2-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide.
What is the SMILES notation for 2-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide?
The canonical SMILES for 2-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide is COc1cc2nc(CN(C)CC(=O)Nc3ccc(N4CCOCC4)cc3)[nH]c(=O)c2cc1OC.
What is the InChIKey of 2-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide?
The InChIKey is QPTPEVRWZQRGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O5/c1-28(14-22-26-19-13-21(33-3)20(32-2)12-18(19)24(31)27-22)15-23(30)25-16-4-6-17(7-5-16)29-8-10-34-11-9-29/h4-7,12-13H,8-11,14-15H2,1-3H3,(H,25,30)(H,26,27,31).
What are the key properties of 2-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide?
2-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide has a molecular weight of 467.53 g/mol, XLogP of 1.85, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide is sourced from PubChem (CID 135415503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).