2-(naphthalen-1-ylmethyl)-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one

C28H28N4O — CID 53259111

IUPAC2-(naphthalen-1-ylmethyl)-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one
SMILESO=C1N(Cc2cccc3ccccc23)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIInChI=1S/C28H28N4O/c33-27-28(13-6-16-32(27)20-22-9-5-8-21-7-1-2-10-23(21)22)14-17-31(18-15-28)26-19-29-24-11-3-4-12-25(24)30-26/h1-5,7-12,19H,6,13-18,20H2
InChIKeyVIOJTUUTJMPSRP-UHFFFAOYSA-N
MW436.56 g/mol
LogP5.19
Rot. Bonds3

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

2-(naphthalen-1-ylmethyl)-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one (PubChem CID 53259111) has the molecular formula C28H28N4O and a molecular weight of 436.56 g/mol. Its IUPAC name is 2-(naphthalen-1-ylmethyl)-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one.

Molecular Properties

Compound Name2-(naphthalen-1-ylmethyl)-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one
PubChem CID53259111
Molecular FormulaC28H28N4O
Molecular Weight436.56 g/mol
Exact Mass436.23
IUPAC Name2-(naphthalen-1-ylmethyl)-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one
SMILESO=C1N(Cc2cccc3ccccc23)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIInChI=1S/C28H28N4O/c33-27-28(13-6-16-32(27)20-22-9-5-8-21-7-1-2-10-23(21)22)14-17-31(18-15-28)26-19-29-24-11-3-4-12-25(24)30-26/h1-5,7-12,19H,6,13-18,20H2
InChIKeyVIOJTUUTJMPSRP-UHFFFAOYSA-N
XLogP5.19
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.56
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(naphthalen-1-ylmethyl)-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one?
The IUPAC name of 2-(naphthalen-1-ylmethyl)-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one (CID 53259111) is 2-(naphthalen-1-ylmethyl)-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one.
What is the SMILES notation for 2-(naphthalen-1-ylmethyl)-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one?
The canonical SMILES for 2-(naphthalen-1-ylmethyl)-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one is O=C1N(Cc2cccc3ccccc23)CCCC12CCN(c1cnc3ccccc3n1)CC2.
What is the InChIKey of 2-(naphthalen-1-ylmethyl)-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one?
The InChIKey is VIOJTUUTJMPSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O/c33-27-28(13-6-16-32(27)20-22-9-5-8-21-7-1-2-10-23(21)22)14-17-31(18-15-28)26-19-29-24-11-3-4-12-25(24)30-26/h1-5,7-12,19H,6,13-18,20H2.
What are the key properties of 2-(naphthalen-1-ylmethyl)-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one?
2-(naphthalen-1-ylmethyl)-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one has a molecular weight of 436.56 g/mol, XLogP of 5.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(naphthalen-1-ylmethyl)-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one is sourced from PubChem (CID 53259111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).