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

C33H37N5O6 — CID 10312268

IUPAC4-[(2-methylquinolin-4-yl)methoxy]-N-[[5-[1-(oxan-4-yl)piperidin-4-yl]-2,4,6-trioxo-1,3-diazinan-5-yl]methyl]benzamide
SMILESCc1cc(COc2ccc(C(=O)NCC3(C4CCN(C5CCOCC5)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIInChI=1S/C33H37N5O6/c1-21-18-23(27-4-2-3-5-28(27)35-21)19-44-26-8-6-22(7-9-26)29(39)34-20-33(30(40)36-32(42)37-31(33)41)24-10-14-38(15-11-24)25-12-16-43-17-13-25/h2-9,18,24-25H,10-17,19-20H2,1H3,(H,34,39)(H2,36,37,40,41,42)
InChIKeyJAJGEGVZSPWXRV-UHFFFAOYSA-N
MW599.69 g/mol
LogP3.10
Rot. Bonds8

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

4-[(2-methylquinolin-4-yl)methoxy]-N-[[5-[1-(oxan-4-yl)piperidin-4-yl]-2,4,6-trioxo-1,3-diazinan-5-yl]methyl]benzamide (PubChem CID 10312268) has the molecular formula C33H37N5O6 and a molecular weight of 599.69 g/mol. Its IUPAC name is 4-[(2-methylquinolin-4-yl)methoxy]-N-[[5-[1-(oxan-4-yl)piperidin-4-yl]-2,4,6-trioxo-1,3-diazinan-5-yl]methyl]benzamide.

Molecular Properties

Compound Name4-[(2-methylquinolin-4-yl)methoxy]-N-[[5-[1-(oxan-4-yl)piperidin-4-yl]-2,4,6-trioxo-1,3-diazinan-5-yl]methyl]benzamide
PubChem CID10312268
Molecular FormulaC33H37N5O6
Molecular Weight599.69 g/mol
Exact Mass599.27
IUPAC Name4-[(2-methylquinolin-4-yl)methoxy]-N-[[5-[1-(oxan-4-yl)piperidin-4-yl]-2,4,6-trioxo-1,3-diazinan-5-yl]methyl]benzamide
SMILESCc1cc(COc2ccc(C(=O)NCC3(C4CCN(C5CCOCC5)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIInChI=1S/C33H37N5O6/c1-21-18-23(27-4-2-3-5-28(27)35-21)19-44-26-8-6-22(7-9-26)29(39)34-20-33(30(40)36-32(42)37-31(33)41)24-10-14-38(15-11-24)25-12-16-43-17-13-25/h2-9,18,24-25H,10-17,19-20H2,1H3,(H,34,39)(H2,36,37,40,41,42)
InChIKeyJAJGEGVZSPWXRV-UHFFFAOYSA-N
XLogP3.10
TPSA138.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.69
LogP ≤ 53.10
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 4-[(2-methylquinolin-4-yl)methoxy]-N-[[5-[1-(oxan-4-yl)piperidin-4-yl]-2,4,6-trioxo-1,3-diazinan-5-yl]methyl]benzamide?
The IUPAC name of 4-[(2-methylquinolin-4-yl)methoxy]-N-[[5-[1-(oxan-4-yl)piperidin-4-yl]-2,4,6-trioxo-1,3-diazinan-5-yl]methyl]benzamide (CID 10312268) is 4-[(2-methylquinolin-4-yl)methoxy]-N-[[5-[1-(oxan-4-yl)piperidin-4-yl]-2,4,6-trioxo-1,3-diazinan-5-yl]methyl]benzamide.
What is the SMILES notation for 4-[(2-methylquinolin-4-yl)methoxy]-N-[[5-[1-(oxan-4-yl)piperidin-4-yl]-2,4,6-trioxo-1,3-diazinan-5-yl]methyl]benzamide?
The canonical SMILES for 4-[(2-methylquinolin-4-yl)methoxy]-N-[[5-[1-(oxan-4-yl)piperidin-4-yl]-2,4,6-trioxo-1,3-diazinan-5-yl]methyl]benzamide is Cc1cc(COc2ccc(C(=O)NCC3(C4CCN(C5CCOCC5)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1.
What is the InChIKey of 4-[(2-methylquinolin-4-yl)methoxy]-N-[[5-[1-(oxan-4-yl)piperidin-4-yl]-2,4,6-trioxo-1,3-diazinan-5-yl]methyl]benzamide?
The InChIKey is JAJGEGVZSPWXRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N5O6/c1-21-18-23(27-4-2-3-5-28(27)35-21)19-44-26-8-6-22(7-9-26)29(39)34-20-33(30(40)36-32(42)37-31(33)41)24-10-14-38(15-11-24)25-12-16-43-17-13-25/h2-9,18,24-25H,10-17,19-20H2,1H3,(H,34,39)(H2,36,37,40,41,42).
What are the key properties of 4-[(2-methylquinolin-4-yl)methoxy]-N-[[5-[1-(oxan-4-yl)piperidin-4-yl]-2,4,6-trioxo-1,3-diazinan-5-yl]methyl]benzamide?
4-[(2-methylquinolin-4-yl)methoxy]-N-[[5-[1-(oxan-4-yl)piperidin-4-yl]-2,4,6-trioxo-1,3-diazinan-5-yl]methyl]benzamide has a molecular weight of 599.69 g/mol, XLogP of 3.10, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylquinolin-4-yl)methoxy]-N-[[5-[1-(oxan-4-yl)piperidin-4-yl]-2,4,6-trioxo-1,3-diazinan-5-yl]methyl]benzamide is sourced from PubChem (CID 10312268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).