N-[(5S,9R)-2,4-dioxo-7-(pyridine-4-carbonyl)-1,3,7-triazaspiro[4.4]nonan-9-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide

About N-[(5S,9R)-2,4-dioxo-7-(pyridine-4-carbonyl)-1,3,7-triazaspiro[4.4]nonan-9-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide

N-[(5S,9R)-2,4-dioxo-7-(pyridine-4-carbonyl)-1,3,7-triazaspiro[4.4]nonan-9-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide (PubChem CID 68893375) has the molecular formula C30H26N6O5 and a molecular weight of 550.58 g/mol. Its IUPAC name is N-[(5S,9R)-2,4-dioxo-7-(pyridine-4-carbonyl)-1,3,7-triazaspiro[4.4]nonan-9-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide.

Molecular Properties

Compound Name	N-[(5S,9R)-2,4-dioxo-7-(pyridine-4-carbonyl)-1,3,7-triazaspiro[4.4]nonan-9-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
PubChem CID	68893375
Molecular Formula	C30H26N6O5
Molecular Weight	550.58 g/mol
Exact Mass	550.20
IUPAC Name	N-[(5S,9R)-2,4-dioxo-7-(pyridine-4-carbonyl)-1,3,7-triazaspiro[4.4]nonan-9-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
SMILES	Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(C(=O)c4ccncc4)C[C@]34NC(=O)NC4=O)cc2)c2ccccc2n1
InChI	InChI=1S/C30H26N6O5/c1-18-14-21(23-4-2-3-5-24(23)32-18)16-41-22-8-6-19(7-9-22)26(37)33-25-15-36(27(38)20-10-12-31-13-11-20)17-30(25)28(39)34-29(40)35-30/h2-14,25H,15-17H2,1H3,(H,33,37)(H2,34,35,39,40)/t25-,30+/m1/s1
InChIKey	DRXBNCUUACHKGP-RNAHPLFWSA-N
XLogP	2.35
TPSA	142.62 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	6
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.58
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'hydantoin', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(5S,9R)-2,4-dioxo-7-(pyridine-4-carbonyl)-1,3,7-triazaspiro[4.4]nonan-9-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide?

The IUPAC name of N-[(5S,9R)-2,4-dioxo-7-(pyridine-4-carbonyl)-1,3,7-triazaspiro[4.4]nonan-9-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide (CID 68893375) is N-[(5S,9R)-2,4-dioxo-7-(pyridine-4-carbonyl)-1,3,7-triazaspiro[4.4]nonan-9-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide.

What is the SMILES notation for N-[(5S,9R)-2,4-dioxo-7-(pyridine-4-carbonyl)-1,3,7-triazaspiro[4.4]nonan-9-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide?

The canonical SMILES for N-[(5S,9R)-2,4-dioxo-7-(pyridine-4-carbonyl)-1,3,7-triazaspiro[4.4]nonan-9-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide is Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(C(=O)c4ccncc4)C[C@]34NC(=O)NC4=O)cc2)c2ccccc2n1.

What is the InChIKey of N-[(5S,9R)-2,4-dioxo-7-(pyridine-4-carbonyl)-1,3,7-triazaspiro[4.4]nonan-9-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide?

The InChIKey is DRXBNCUUACHKGP-RNAHPLFWSA-N. The full InChI is InChI=1S/C30H26N6O5/c1-18-14-21(23-4-2-3-5-24(23)32-18)16-41-22-8-6-19(7-9-22)26(37)33-25-15-36(27(38)20-10-12-31-13-11-20)17-30(25)28(39)34-29(40)35-30/h2-14,25H,15-17H2,1H3,(H,33,37)(H2,34,35,39,40)/t25-,30+/m1/s1.

What are the key properties of N-[(5S,9R)-2,4-dioxo-7-(pyridine-4-carbonyl)-1,3,7-triazaspiro[4.4]nonan-9-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide?

N-[(5S,9R)-2,4-dioxo-7-(pyridine-4-carbonyl)-1,3,7-triazaspiro[4.4]nonan-9-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide has a molecular weight of 550.58 g/mol, XLogP of 2.35, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5S,9R)-2,4-dioxo-7-(pyridine-4-carbonyl)-1,3,7-triazaspiro[4.4]nonan-9-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide is sourced from PubChem (CID 68893375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).