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

C31H35N5O5 — CID 10175070

IUPAC4-[(2-methylquinolin-4-yl)methoxy]-N-[[2,4,6-trioxo-5-(1-propan-2-ylpiperidin-4-yl)-1,3-diazinan-5-yl]methyl]benzamide
SMILESCc1cc(COc2ccc(C(=O)NCC3(C4CCN(C(C)C)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIInChI=1S/C31H35N5O5/c1-19(2)36-14-12-23(13-15-36)31(28(38)34-30(40)35-29(31)39)18-32-27(37)21-8-10-24(11-9-21)41-17-22-16-20(3)33-26-7-5-4-6-25(22)26/h4-11,16,19,23H,12-15,17-18H2,1-3H3,(H,32,37)(H2,34,35,38,39,40)
InChIKeyFLELGRFHQSJQFR-UHFFFAOYSA-N
MW557.65 g/mol
LogP3.32
Rot. Bonds8

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

4-[(2-methylquinolin-4-yl)methoxy]-N-[[2,4,6-trioxo-5-(1-propan-2-ylpiperidin-4-yl)-1,3-diazinan-5-yl]methyl]benzamide (PubChem CID 10175070) has the molecular formula C31H35N5O5 and a molecular weight of 557.65 g/mol. Its IUPAC name is 4-[(2-methylquinolin-4-yl)methoxy]-N-[[2,4,6-trioxo-5-(1-propan-2-ylpiperidin-4-yl)-1,3-diazinan-5-yl]methyl]benzamide.

Molecular Properties

Compound Name4-[(2-methylquinolin-4-yl)methoxy]-N-[[2,4,6-trioxo-5-(1-propan-2-ylpiperidin-4-yl)-1,3-diazinan-5-yl]methyl]benzamide
PubChem CID10175070
Molecular FormulaC31H35N5O5
Molecular Weight557.65 g/mol
Exact Mass557.26
IUPAC Name4-[(2-methylquinolin-4-yl)methoxy]-N-[[2,4,6-trioxo-5-(1-propan-2-ylpiperidin-4-yl)-1,3-diazinan-5-yl]methyl]benzamide
SMILESCc1cc(COc2ccc(C(=O)NCC3(C4CCN(C(C)C)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIInChI=1S/C31H35N5O5/c1-19(2)36-14-12-23(13-15-36)31(28(38)34-30(40)35-29(31)39)18-32-27(37)21-8-10-24(11-9-21)41-17-22-16-20(3)33-26-7-5-4-6-25(22)26/h4-11,16,19,23H,12-15,17-18H2,1-3H3,(H,32,37)(H2,34,35,38,39,40)
InChIKeyFLELGRFHQSJQFR-UHFFFAOYSA-N
XLogP3.32
TPSA129.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.65
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[(2-methylquinolin-4-yl)methoxy]-N-[[2,4,6-trioxo-5-(1-propan-2-ylpiperidin-4-yl)-1,3-diazinan-5-yl]methyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylquinolin-4-yl)methoxy]-N-[[2,4,6-trioxo-5-(1-propan-2-ylpiperidin-4-yl)-1,3-diazinan-5-yl]methyl]benzamide?
The IUPAC name of 4-[(2-methylquinolin-4-yl)methoxy]-N-[[2,4,6-trioxo-5-(1-propan-2-ylpiperidin-4-yl)-1,3-diazinan-5-yl]methyl]benzamide (CID 10175070) is 4-[(2-methylquinolin-4-yl)methoxy]-N-[[2,4,6-trioxo-5-(1-propan-2-ylpiperidin-4-yl)-1,3-diazinan-5-yl]methyl]benzamide.
What is the SMILES notation for 4-[(2-methylquinolin-4-yl)methoxy]-N-[[2,4,6-trioxo-5-(1-propan-2-ylpiperidin-4-yl)-1,3-diazinan-5-yl]methyl]benzamide?
The canonical SMILES for 4-[(2-methylquinolin-4-yl)methoxy]-N-[[2,4,6-trioxo-5-(1-propan-2-ylpiperidin-4-yl)-1,3-diazinan-5-yl]methyl]benzamide is Cc1cc(COc2ccc(C(=O)NCC3(C4CCN(C(C)C)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1.
What is the InChIKey of 4-[(2-methylquinolin-4-yl)methoxy]-N-[[2,4,6-trioxo-5-(1-propan-2-ylpiperidin-4-yl)-1,3-diazinan-5-yl]methyl]benzamide?
The InChIKey is FLELGRFHQSJQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O5/c1-19(2)36-14-12-23(13-15-36)31(28(38)34-30(40)35-29(31)39)18-32-27(37)21-8-10-24(11-9-21)41-17-22-16-20(3)33-26-7-5-4-6-25(22)26/h4-11,16,19,23H,12-15,17-18H2,1-3H3,(H,32,37)(H2,34,35,38,39,40).
What are the key properties of 4-[(2-methylquinolin-4-yl)methoxy]-N-[[2,4,6-trioxo-5-(1-propan-2-ylpiperidin-4-yl)-1,3-diazinan-5-yl]methyl]benzamide?
4-[(2-methylquinolin-4-yl)methoxy]-N-[[2,4,6-trioxo-5-(1-propan-2-ylpiperidin-4-yl)-1,3-diazinan-5-yl]methyl]benzamide has a molecular weight of 557.65 g/mol, XLogP of 3.32, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylquinolin-4-yl)methoxy]-N-[[2,4,6-trioxo-5-(1-propan-2-ylpiperidin-4-yl)-1,3-diazinan-5-yl]methyl]benzamide is sourced from PubChem (CID 10175070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).