N-[[5-(4-acetylpiperazin-1-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]methyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide

C29H30N6O6 — CID 10239803

IUPACN-[[5-(4-acetylpiperazin-1-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]methyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
SMILESCC(=O)N1CCN(C2(CNC(=O)c3ccc(OCc4cc(C)nc5ccccc45)cc3)C(=O)NC(=O)NC2=O)CC1
InChIInChI=1S/C29H30N6O6/c1-18-15-21(23-5-3-4-6-24(23)31-18)16-41-22-9-7-20(8-10-22)25(37)30-17-29(26(38)32-28(40)33-27(29)39)35-13-11-34(12-14-35)19(2)36/h3-10,15H,11-14,16-17H2,1-2H3,(H,30,37)(H2,32,33,38,39,40)
InChIKeyQNXKVQKPSNZLGB-UHFFFAOYSA-N
MW558.60 g/mol
LogP1.12
Rot. Bonds7

About N-[[5-(4-acetylpiperazin-1-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]methyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide

N-[[5-(4-acetylpiperazin-1-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]methyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide (PubChem CID 10239803) has the molecular formula C29H30N6O6 and a molecular weight of 558.60 g/mol. Its IUPAC name is N-[[5-(4-acetylpiperazin-1-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]methyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide.

Molecular Properties

Compound NameN-[[5-(4-acetylpiperazin-1-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]methyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
PubChem CID10239803
Molecular FormulaC29H30N6O6
Molecular Weight558.60 g/mol
Exact Mass558.22
IUPAC NameN-[[5-(4-acetylpiperazin-1-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]methyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
SMILESCC(=O)N1CCN(C2(CNC(=O)c3ccc(OCc4cc(C)nc5ccccc45)cc3)C(=O)NC(=O)NC2=O)CC1
InChIInChI=1S/C29H30N6O6/c1-18-15-21(23-5-3-4-6-24(23)31-18)16-41-22-9-7-20(8-10-22)25(37)30-17-29(26(38)32-28(40)33-27(29)39)35-13-11-34(12-14-35)19(2)36/h3-10,15H,11-14,16-17H2,1-2H3,(H,30,37)(H2,32,33,38,39,40)
InChIKeyQNXKVQKPSNZLGB-UHFFFAOYSA-N
XLogP1.12
TPSA150.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.60
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-acetylpiperazin-1-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]methyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide?
The IUPAC name of N-[[5-(4-acetylpiperazin-1-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]methyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide (CID 10239803) is N-[[5-(4-acetylpiperazin-1-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]methyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide.
What is the SMILES notation for N-[[5-(4-acetylpiperazin-1-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]methyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide?
The canonical SMILES for N-[[5-(4-acetylpiperazin-1-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]methyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide is CC(=O)N1CCN(C2(CNC(=O)c3ccc(OCc4cc(C)nc5ccccc45)cc3)C(=O)NC(=O)NC2=O)CC1.
What is the InChIKey of N-[[5-(4-acetylpiperazin-1-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]methyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide?
The InChIKey is QNXKVQKPSNZLGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O6/c1-18-15-21(23-5-3-4-6-24(23)31-18)16-41-22-9-7-20(8-10-22)25(37)30-17-29(26(38)32-28(40)33-27(29)39)35-13-11-34(12-14-35)19(2)36/h3-10,15H,11-14,16-17H2,1-2H3,(H,30,37)(H2,32,33,38,39,40).
What are the key properties of N-[[5-(4-acetylpiperazin-1-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]methyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide?
N-[[5-(4-acetylpiperazin-1-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]methyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide has a molecular weight of 558.60 g/mol, XLogP of 1.12, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-acetylpiperazin-1-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]methyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide is sourced from PubChem (CID 10239803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).