4-[2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]acetyl]spiro[1H-quinoxaline-3,1'-cyclopentane]-2-one

C24H30N6O2 — CID 86894645

IUPAC4-[2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]acetyl]spiro[1H-quinoxaline-3,1'-cyclopentane]-2-one
SMILESCN(CC(=O)N1c2ccccc2NC(=O)C12CCCC2)CC1CCCN1c1cccnn1
InChIInChI=1S/C24H30N6O2/c1-28(16-18-8-7-15-29(18)21-11-6-14-25-27-21)17-22(31)30-20-10-3-2-9-19(20)26-23(32)24(30)12-4-5-13-24/h2-3,6,9-11,14,18H,4-5,7-8,12-13,15-17H2,1H3,(H,26,32)
InChIKeyYBOLETRCGUAUMY-UHFFFAOYSA-N
MW434.54 g/mol
LogP2.68
Rot. Bonds5

About 4-[2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]acetyl]spiro[1H-quinoxaline-3,1'-cyclopentane]-2-one

4-[2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]acetyl]spiro[1H-quinoxaline-3,1'-cyclopentane]-2-one (PubChem CID 86894645) has the molecular formula C24H30N6O2 and a molecular weight of 434.54 g/mol. Its IUPAC name is 4-[2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]acetyl]spiro[1H-quinoxaline-3,1'-cyclopentane]-2-one.

Molecular Properties

Compound Name4-[2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]acetyl]spiro[1H-quinoxaline-3,1'-cyclopentane]-2-one
PubChem CID86894645
Molecular FormulaC24H30N6O2
Molecular Weight434.54 g/mol
Exact Mass434.24
IUPAC Name4-[2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]acetyl]spiro[1H-quinoxaline-3,1'-cyclopentane]-2-one
SMILESCN(CC(=O)N1c2ccccc2NC(=O)C12CCCC2)CC1CCCN1c1cccnn1
InChIInChI=1S/C24H30N6O2/c1-28(16-18-8-7-15-29(18)21-11-6-14-25-27-21)17-22(31)30-20-10-3-2-9-19(20)26-23(32)24(30)12-4-5-13-24/h2-3,6,9-11,14,18H,4-5,7-8,12-13,15-17H2,1H3,(H,26,32)
InChIKeyYBOLETRCGUAUMY-UHFFFAOYSA-N
XLogP2.68
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]acetyl]spiro[1H-quinoxaline-3,1'-cyclopentane]-2-one?
The IUPAC name of 4-[2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]acetyl]spiro[1H-quinoxaline-3,1'-cyclopentane]-2-one (CID 86894645) is 4-[2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]acetyl]spiro[1H-quinoxaline-3,1'-cyclopentane]-2-one.
What is the SMILES notation for 4-[2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]acetyl]spiro[1H-quinoxaline-3,1'-cyclopentane]-2-one?
The canonical SMILES for 4-[2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]acetyl]spiro[1H-quinoxaline-3,1'-cyclopentane]-2-one is CN(CC(=O)N1c2ccccc2NC(=O)C12CCCC2)CC1CCCN1c1cccnn1.
What is the InChIKey of 4-[2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]acetyl]spiro[1H-quinoxaline-3,1'-cyclopentane]-2-one?
The InChIKey is YBOLETRCGUAUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O2/c1-28(16-18-8-7-15-29(18)21-11-6-14-25-27-21)17-22(31)30-20-10-3-2-9-19(20)26-23(32)24(30)12-4-5-13-24/h2-3,6,9-11,14,18H,4-5,7-8,12-13,15-17H2,1H3,(H,26,32).
What are the key properties of 4-[2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]acetyl]spiro[1H-quinoxaline-3,1'-cyclopentane]-2-one?
4-[2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]acetyl]spiro[1H-quinoxaline-3,1'-cyclopentane]-2-one has a molecular weight of 434.54 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]acetyl]spiro[1H-quinoxaline-3,1'-cyclopentane]-2-one is sourced from PubChem (CID 86894645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).