4-[(2-methylquinolin-4-yl)methoxy]-N-[6,8,10-trioxo-2-(pyridine-3-carbonyl)-2,7,9-triazaspiro[4.5]decan-4-yl]benzamide

C31H26N6O6 — CID 10175219

IUPAC4-[(2-methylquinolin-4-yl)methoxy]-N-[6,8,10-trioxo-2-(pyridine-3-carbonyl)-2,7,9-triazaspiro[4.5]decan-4-yl]benzamide
SMILESCc1cc(COc2ccc(C(=O)NC3CN(C(=O)c4cccnc4)CC34C(=O)NC(=O)NC4=O)cc2)c2ccccc2n1
InChIInChI=1S/C31H26N6O6/c1-18-13-21(23-6-2-3-7-24(23)33-18)16-43-22-10-8-19(9-11-22)26(38)34-25-15-37(27(39)20-5-4-12-32-14-20)17-31(25)28(40)35-30(42)36-29(31)41/h2-14,25H,15-17H2,1H3,(H,34,38)(H2,35,36,40,41,42)
InChIKeyVDZXMXGMCNRNLP-UHFFFAOYSA-N
MW578.59 g/mol
LogP2.12
Rot. Bonds6

About 4-[(2-methylquinolin-4-yl)methoxy]-N-[6,8,10-trioxo-2-(pyridine-3-carbonyl)-2,7,9-triazaspiro[4.5]decan-4-yl]benzamide

4-[(2-methylquinolin-4-yl)methoxy]-N-[6,8,10-trioxo-2-(pyridine-3-carbonyl)-2,7,9-triazaspiro[4.5]decan-4-yl]benzamide (PubChem CID 10175219) has the molecular formula C31H26N6O6 and a molecular weight of 578.59 g/mol. Its IUPAC name is 4-[(2-methylquinolin-4-yl)methoxy]-N-[6,8,10-trioxo-2-(pyridine-3-carbonyl)-2,7,9-triazaspiro[4.5]decan-4-yl]benzamide.

Molecular Properties

Compound Name4-[(2-methylquinolin-4-yl)methoxy]-N-[6,8,10-trioxo-2-(pyridine-3-carbonyl)-2,7,9-triazaspiro[4.5]decan-4-yl]benzamide
PubChem CID10175219
Molecular FormulaC31H26N6O6
Molecular Weight578.59 g/mol
Exact Mass578.19
IUPAC Name4-[(2-methylquinolin-4-yl)methoxy]-N-[6,8,10-trioxo-2-(pyridine-3-carbonyl)-2,7,9-triazaspiro[4.5]decan-4-yl]benzamide
SMILESCc1cc(COc2ccc(C(=O)NC3CN(C(=O)c4cccnc4)CC34C(=O)NC(=O)NC4=O)cc2)c2ccccc2n1
InChIInChI=1S/C31H26N6O6/c1-18-13-21(23-6-2-3-7-24(23)33-18)16-43-22-10-8-19(9-11-22)26(38)34-25-15-37(27(39)20-5-4-12-32-14-20)17-31(25)28(40)35-30(42)36-29(31)41/h2-14,25H,15-17H2,1H3,(H,34,38)(H2,35,36,40,41,42)
InChIKeyVDZXMXGMCNRNLP-UHFFFAOYSA-N
XLogP2.12
TPSA159.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.59
LogP ≤ 52.12
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 4-[(2-methylquinolin-4-yl)methoxy]-N-[6,8,10-trioxo-2-(pyridine-3-carbonyl)-2,7,9-triazaspiro[4.5]decan-4-yl]benzamide?
The IUPAC name of 4-[(2-methylquinolin-4-yl)methoxy]-N-[6,8,10-trioxo-2-(pyridine-3-carbonyl)-2,7,9-triazaspiro[4.5]decan-4-yl]benzamide (CID 10175219) is 4-[(2-methylquinolin-4-yl)methoxy]-N-[6,8,10-trioxo-2-(pyridine-3-carbonyl)-2,7,9-triazaspiro[4.5]decan-4-yl]benzamide.
What is the SMILES notation for 4-[(2-methylquinolin-4-yl)methoxy]-N-[6,8,10-trioxo-2-(pyridine-3-carbonyl)-2,7,9-triazaspiro[4.5]decan-4-yl]benzamide?
The canonical SMILES for 4-[(2-methylquinolin-4-yl)methoxy]-N-[6,8,10-trioxo-2-(pyridine-3-carbonyl)-2,7,9-triazaspiro[4.5]decan-4-yl]benzamide is Cc1cc(COc2ccc(C(=O)NC3CN(C(=O)c4cccnc4)CC34C(=O)NC(=O)NC4=O)cc2)c2ccccc2n1.
What is the InChIKey of 4-[(2-methylquinolin-4-yl)methoxy]-N-[6,8,10-trioxo-2-(pyridine-3-carbonyl)-2,7,9-triazaspiro[4.5]decan-4-yl]benzamide?
The InChIKey is VDZXMXGMCNRNLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N6O6/c1-18-13-21(23-6-2-3-7-24(23)33-18)16-43-22-10-8-19(9-11-22)26(38)34-25-15-37(27(39)20-5-4-12-32-14-20)17-31(25)28(40)35-30(42)36-29(31)41/h2-14,25H,15-17H2,1H3,(H,34,38)(H2,35,36,40,41,42).
What are the key properties of 4-[(2-methylquinolin-4-yl)methoxy]-N-[6,8,10-trioxo-2-(pyridine-3-carbonyl)-2,7,9-triazaspiro[4.5]decan-4-yl]benzamide?
4-[(2-methylquinolin-4-yl)methoxy]-N-[6,8,10-trioxo-2-(pyridine-3-carbonyl)-2,7,9-triazaspiro[4.5]decan-4-yl]benzamide has a molecular weight of 578.59 g/mol, XLogP of 2.12, 6 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-[6,8,10-trioxo-2-(pyridine-3-carbonyl)-2,7,9-triazaspiro[4.5]decan-4-yl]benzamide is sourced from PubChem (CID 10175219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).