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

C30H32N6O5 — CID 10120258

IUPACN-[2,4-dioxo-7-(piperidine-4-carbonyl)-1,3,7-triazaspiro[4.4]nonan-9-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
SMILESCc1cc(COc2ccc(C(=O)NC3CN(C(=O)C4CCNCC4)CC34NC(=O)NC4=O)cc2)c2ccccc2n1
InChIInChI=1S/C30H32N6O5/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/h2-9,14,20,25,31H,10-13,15-17H2,1H3,(H,33,37)(H2,34,35,39,40)
InChIKeyXGSHOEUVEFFPRH-UHFFFAOYSA-N
MW556.62 g/mol
LogP1.64
Rot. Bonds6

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

N-[2,4-dioxo-7-(piperidine-4-carbonyl)-1,3,7-triazaspiro[4.4]nonan-9-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide (PubChem CID 10120258) has the molecular formula C30H32N6O5 and a molecular weight of 556.62 g/mol. Its IUPAC name is N-[2,4-dioxo-7-(piperidine-4-carbonyl)-1,3,7-triazaspiro[4.4]nonan-9-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide.

Molecular Properties

Compound NameN-[2,4-dioxo-7-(piperidine-4-carbonyl)-1,3,7-triazaspiro[4.4]nonan-9-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
PubChem CID10120258
Molecular FormulaC30H32N6O5
Molecular Weight556.62 g/mol
Exact Mass556.24
IUPAC NameN-[2,4-dioxo-7-(piperidine-4-carbonyl)-1,3,7-triazaspiro[4.4]nonan-9-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
SMILESCc1cc(COc2ccc(C(=O)NC3CN(C(=O)C4CCNCC4)CC34NC(=O)NC4=O)cc2)c2ccccc2n1
InChIInChI=1S/C30H32N6O5/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/h2-9,14,20,25,31H,10-13,15-17H2,1H3,(H,33,37)(H2,34,35,39,40)
InChIKeyXGSHOEUVEFFPRH-UHFFFAOYSA-N
XLogP1.64
TPSA141.76 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.62
LogP ≤ 51.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-dioxo-7-(piperidine-4-carbonyl)-1,3,7-triazaspiro[4.4]nonan-9-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide?
The IUPAC name of N-[2,4-dioxo-7-(piperidine-4-carbonyl)-1,3,7-triazaspiro[4.4]nonan-9-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide (CID 10120258) is N-[2,4-dioxo-7-(piperidine-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-[2,4-dioxo-7-(piperidine-4-carbonyl)-1,3,7-triazaspiro[4.4]nonan-9-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide?
The canonical SMILES for N-[2,4-dioxo-7-(piperidine-4-carbonyl)-1,3,7-triazaspiro[4.4]nonan-9-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide is Cc1cc(COc2ccc(C(=O)NC3CN(C(=O)C4CCNCC4)CC34NC(=O)NC4=O)cc2)c2ccccc2n1.
What is the InChIKey of N-[2,4-dioxo-7-(piperidine-4-carbonyl)-1,3,7-triazaspiro[4.4]nonan-9-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide?
The InChIKey is XGSHOEUVEFFPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O5/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/h2-9,14,20,25,31H,10-13,15-17H2,1H3,(H,33,37)(H2,34,35,39,40).
What are the key properties of N-[2,4-dioxo-7-(piperidine-4-carbonyl)-1,3,7-triazaspiro[4.4]nonan-9-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide?
N-[2,4-dioxo-7-(piperidine-4-carbonyl)-1,3,7-triazaspiro[4.4]nonan-9-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide has a molecular weight of 556.62 g/mol, XLogP of 1.64, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-dioxo-7-(piperidine-4-carbonyl)-1,3,7-triazaspiro[4.4]nonan-9-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide is sourced from PubChem (CID 10120258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).