N,N-dimethyl-3-[3-(5-morpholin-4-yl-2-nitrophenyl)-4-oxophthalazin-1-yl]benzamide

C27H25N5O5 — CID 69162047

IUPACN,N-dimethyl-3-[3-(5-morpholin-4-yl-2-nitrophenyl)-4-oxophthalazin-1-yl]benzamide
SMILESCN(C)C(=O)c1cccc(-c2nn(-c3cc(N4CCOCC4)ccc3[N+](=O)[O-])c(=O)c3ccccc23)c1
InChIInChI=1S/C27H25N5O5/c1-29(2)26(33)19-7-5-6-18(16-19)25-21-8-3-4-9-22(21)27(34)31(28-25)24-17-20(10-11-23(24)32(35)36)30-12-14-37-15-13-30/h3-11,16-17H,12-15H2,1-2H3
InChIKeyRPXZKIKZLRZEBL-UHFFFAOYSA-N
MW499.53 g/mol
LogP3.50
Rot. Bonds5

About N,N-dimethyl-3-[3-(5-morpholin-4-yl-2-nitrophenyl)-4-oxophthalazin-1-yl]benzamide

N,N-dimethyl-3-[3-(5-morpholin-4-yl-2-nitrophenyl)-4-oxophthalazin-1-yl]benzamide (PubChem CID 69162047) has the molecular formula C27H25N5O5 and a molecular weight of 499.53 g/mol. Its IUPAC name is N,N-dimethyl-3-[3-(5-morpholin-4-yl-2-nitrophenyl)-4-oxophthalazin-1-yl]benzamide.

Molecular Properties

Compound NameN,N-dimethyl-3-[3-(5-morpholin-4-yl-2-nitrophenyl)-4-oxophthalazin-1-yl]benzamide
PubChem CID69162047
Molecular FormulaC27H25N5O5
Molecular Weight499.53 g/mol
Exact Mass499.19
IUPAC NameN,N-dimethyl-3-[3-(5-morpholin-4-yl-2-nitrophenyl)-4-oxophthalazin-1-yl]benzamide
SMILESCN(C)C(=O)c1cccc(-c2nn(-c3cc(N4CCOCC4)ccc3[N+](=O)[O-])c(=O)c3ccccc23)c1
InChIInChI=1S/C27H25N5O5/c1-29(2)26(33)19-7-5-6-18(16-19)25-21-8-3-4-9-22(21)27(34)31(28-25)24-17-20(10-11-23(24)32(35)36)30-12-14-37-15-13-30/h3-11,16-17H,12-15H2,1-2H3
InChIKeyRPXZKIKZLRZEBL-UHFFFAOYSA-N
XLogP3.50
TPSA110.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.53
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[3-(5-morpholin-4-yl-2-nitrophenyl)-4-oxophthalazin-1-yl]benzamide?
The IUPAC name of N,N-dimethyl-3-[3-(5-morpholin-4-yl-2-nitrophenyl)-4-oxophthalazin-1-yl]benzamide (CID 69162047) is N,N-dimethyl-3-[3-(5-morpholin-4-yl-2-nitrophenyl)-4-oxophthalazin-1-yl]benzamide.
What is the SMILES notation for N,N-dimethyl-3-[3-(5-morpholin-4-yl-2-nitrophenyl)-4-oxophthalazin-1-yl]benzamide?
The canonical SMILES for N,N-dimethyl-3-[3-(5-morpholin-4-yl-2-nitrophenyl)-4-oxophthalazin-1-yl]benzamide is CN(C)C(=O)c1cccc(-c2nn(-c3cc(N4CCOCC4)ccc3[N+](=O)[O-])c(=O)c3ccccc23)c1.
What is the InChIKey of N,N-dimethyl-3-[3-(5-morpholin-4-yl-2-nitrophenyl)-4-oxophthalazin-1-yl]benzamide?
The InChIKey is RPXZKIKZLRZEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O5/c1-29(2)26(33)19-7-5-6-18(16-19)25-21-8-3-4-9-22(21)27(34)31(28-25)24-17-20(10-11-23(24)32(35)36)30-12-14-37-15-13-30/h3-11,16-17H,12-15H2,1-2H3.
What are the key properties of N,N-dimethyl-3-[3-(5-morpholin-4-yl-2-nitrophenyl)-4-oxophthalazin-1-yl]benzamide?
N,N-dimethyl-3-[3-(5-morpholin-4-yl-2-nitrophenyl)-4-oxophthalazin-1-yl]benzamide has a molecular weight of 499.53 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[3-(5-morpholin-4-yl-2-nitrophenyl)-4-oxophthalazin-1-yl]benzamide is sourced from PubChem (CID 69162047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).