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

C34H34N6O5 — CID 10290029

IUPACN-[[5-(4-benzylpiperazin-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(Cc5ccccc5)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIInChI=1S/C34H34N6O5/c1-23-19-26(28-9-5-6-10-29(28)36-23)21-45-27-13-11-25(12-14-27)30(41)35-22-34(31(42)37-33(44)38-32(34)43)40-17-15-39(16-18-40)20-24-7-3-2-4-8-24/h2-14,19H,15-18,20-22H2,1H3,(H,35,41)(H2,37,38,42,43,44)
InChIKeyMXSTVAAIMVPNIF-UHFFFAOYSA-N
MW606.68 g/mol
LogP2.77
Rot. Bonds9

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

N-[[5-(4-benzylpiperazin-1-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]methyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide (PubChem CID 10290029) has the molecular formula C34H34N6O5 and a molecular weight of 606.68 g/mol. Its IUPAC name is N-[[5-(4-benzylpiperazin-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-benzylpiperazin-1-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]methyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
PubChem CID10290029
Molecular FormulaC34H34N6O5
Molecular Weight606.68 g/mol
Exact Mass606.26
IUPAC NameN-[[5-(4-benzylpiperazin-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(Cc5ccccc5)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIInChI=1S/C34H34N6O5/c1-23-19-26(28-9-5-6-10-29(28)36-23)21-45-27-13-11-25(12-14-27)30(41)35-22-34(31(42)37-33(44)38-32(34)43)40-17-15-39(16-18-40)20-24-7-3-2-4-8-24/h2-14,19H,15-18,20-22H2,1H3,(H,35,41)(H2,37,38,42,43,44)
InChIKeyMXSTVAAIMVPNIF-UHFFFAOYSA-N
XLogP2.77
TPSA132.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.68
LogP ≤ 52.77
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-benzylpiperazin-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-benzylpiperazin-1-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]methyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide (CID 10290029) is N-[[5-(4-benzylpiperazin-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-benzylpiperazin-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-benzylpiperazin-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(Cc5ccccc5)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1.
What is the InChIKey of N-[[5-(4-benzylpiperazin-1-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]methyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide?
The InChIKey is MXSTVAAIMVPNIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N6O5/c1-23-19-26(28-9-5-6-10-29(28)36-23)21-45-27-13-11-25(12-14-27)30(41)35-22-34(31(42)37-33(44)38-32(34)43)40-17-15-39(16-18-40)20-24-7-3-2-4-8-24/h2-14,19H,15-18,20-22H2,1H3,(H,35,41)(H2,37,38,42,43,44).
What are the key properties of N-[[5-(4-benzylpiperazin-1-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]methyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide?
N-[[5-(4-benzylpiperazin-1-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]methyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide has a molecular weight of 606.68 g/mol, XLogP of 2.77, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-benzylpiperazin-1-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]methyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide is sourced from PubChem (CID 10290029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).