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

C28H30N6O5 — CID 10239526

IUPACN-[[5-(4-methylpiperazin-1-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]methyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
SMILESCc1cc(COc2ccc(C(=O)NCC3(N4CCN(C)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIInChI=1S/C28H30N6O5/c1-18-15-20(22-5-3-4-6-23(22)30-18)16-39-21-9-7-19(8-10-21)24(35)29-17-28(34-13-11-33(2)12-14-34)25(36)31-27(38)32-26(28)37/h3-10,15H,11-14,16-17H2,1-2H3,(H,29,35)(H2,31,32,36,37,38)
InChIKeyQQRACKPWBYRJJI-UHFFFAOYSA-N
MW530.59 g/mol
LogP1.20
Rot. Bonds7

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

N-[[5-(4-methylpiperazin-1-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]methyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide (PubChem CID 10239526) has the molecular formula C28H30N6O5 and a molecular weight of 530.59 g/mol. Its IUPAC name is N-[[5-(4-methylpiperazin-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-methylpiperazin-1-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]methyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
PubChem CID10239526
Molecular FormulaC28H30N6O5
Molecular Weight530.59 g/mol
Exact Mass530.23
IUPAC NameN-[[5-(4-methylpiperazin-1-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]methyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
SMILESCc1cc(COc2ccc(C(=O)NCC3(N4CCN(C)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIInChI=1S/C28H30N6O5/c1-18-15-20(22-5-3-4-6-23(22)30-18)16-39-21-9-7-19(8-10-21)24(35)29-17-28(34-13-11-33(2)12-14-34)25(36)31-27(38)32-26(28)37/h3-10,15H,11-14,16-17H2,1-2H3,(H,29,35)(H2,31,32,36,37,38)
InChIKeyQQRACKPWBYRJJI-UHFFFAOYSA-N
XLogP1.20
TPSA132.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.59
LogP ≤ 51.20
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-methylpiperazin-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-methylpiperazin-1-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]methyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide (CID 10239526) is N-[[5-(4-methylpiperazin-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-methylpiperazin-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-methylpiperazin-1-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]methyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide is Cc1cc(COc2ccc(C(=O)NCC3(N4CCN(C)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1.
What is the InChIKey of N-[[5-(4-methylpiperazin-1-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]methyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide?
The InChIKey is QQRACKPWBYRJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O5/c1-18-15-20(22-5-3-4-6-23(22)30-18)16-39-21-9-7-19(8-10-21)24(35)29-17-28(34-13-11-33(2)12-14-34)25(36)31-27(38)32-26(28)37/h3-10,15H,11-14,16-17H2,1-2H3,(H,29,35)(H2,31,32,36,37,38).
What are the key properties of N-[[5-(4-methylpiperazin-1-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]methyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide?
N-[[5-(4-methylpiperazin-1-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]methyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide has a molecular weight of 530.59 g/mol, XLogP of 1.20, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-methylpiperazin-1-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]methyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide is sourced from PubChem (CID 10239526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).