2-[2-(2-aminophenyl)-2-iminoethyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one

C25H28N6O — CID 71811188

IUPAC2-[2-(2-aminophenyl)-2-iminoethyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one
SMILES[H]/N=C(/CN1CCCC2(CCN(c3cnc4ccccc4n3)CC2)C1=O)c1ccccc1N
InChIInChI=1S/C25H28N6O/c26-19-7-2-1-6-18(19)20(27)17-31-13-5-10-25(24(31)32)11-14-30(15-12-25)23-16-28-21-8-3-4-9-22(21)29-23/h1-4,6-9,16,27H,5,10-15,17,26H2/b27-20-
InChIKeyZLOPZXCPZADDAN-OOAXWGSJSA-N
MW428.54 g/mol
LogP3.49
Rot. Bonds4

About 2-[2-(2-aminophenyl)-2-iminoethyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one

2-[2-(2-aminophenyl)-2-iminoethyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one (PubChem CID 71811188) has the molecular formula C25H28N6O and a molecular weight of 428.54 g/mol. Its IUPAC name is 2-[2-(2-aminophenyl)-2-iminoethyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one.

Molecular Properties

Compound Name2-[2-(2-aminophenyl)-2-iminoethyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one
PubChem CID71811188
Molecular FormulaC25H28N6O
Molecular Weight428.54 g/mol
Exact Mass428.23
IUPAC Name2-[2-(2-aminophenyl)-2-iminoethyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one
SMILES[H]/N=C(/CN1CCCC2(CCN(c3cnc4ccccc4n3)CC2)C1=O)c1ccccc1N
InChIInChI=1S/C25H28N6O/c26-19-7-2-1-6-18(19)20(27)17-31-13-5-10-25(24(31)32)11-14-30(15-12-25)23-16-28-21-8-3-4-9-22(21)29-23/h1-4,6-9,16,27H,5,10-15,17,26H2/b27-20-
InChIKeyZLOPZXCPZADDAN-OOAXWGSJSA-N
XLogP3.49
TPSA99.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-aminophenyl)-2-iminoethyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one?
The IUPAC name of 2-[2-(2-aminophenyl)-2-iminoethyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one (CID 71811188) is 2-[2-(2-aminophenyl)-2-iminoethyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one.
What is the SMILES notation for 2-[2-(2-aminophenyl)-2-iminoethyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one?
The canonical SMILES for 2-[2-(2-aminophenyl)-2-iminoethyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one is [H]/N=C(/CN1CCCC2(CCN(c3cnc4ccccc4n3)CC2)C1=O)c1ccccc1N.
What is the InChIKey of 2-[2-(2-aminophenyl)-2-iminoethyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one?
The InChIKey is ZLOPZXCPZADDAN-OOAXWGSJSA-N. The full InChI is InChI=1S/C25H28N6O/c26-19-7-2-1-6-18(19)20(27)17-31-13-5-10-25(24(31)32)11-14-30(15-12-25)23-16-28-21-8-3-4-9-22(21)29-23/h1-4,6-9,16,27H,5,10-15,17,26H2/b27-20-.
What are the key properties of 2-[2-(2-aminophenyl)-2-iminoethyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one?
2-[2-(2-aminophenyl)-2-iminoethyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one has a molecular weight of 428.54 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-aminophenyl)-2-iminoethyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one is sourced from PubChem (CID 71811188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).