2-[[3-(5-methyl-1,3-oxazol-2-yl)phenyl]methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one

C28H29N5O2 — CID 67251882

IUPAC2-[[3-(5-methyl-1,3-oxazol-2-yl)phenyl]methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one
SMILESCc1cnc(-c2cccc(CN3CCCC4(CCN(c5cnc6ccccc6n5)CC4)C3=O)c2)o1
InChIInChI=1S/C28H29N5O2/c1-20-17-30-26(35-20)22-7-4-6-21(16-22)19-33-13-5-10-28(27(33)34)11-14-32(15-12-28)25-18-29-23-8-2-3-9-24(23)31-25/h2-4,6-9,16-18H,5,10-15,19H2,1H3
InChIKeyMKKQACCARCNABB-UHFFFAOYSA-N
MW467.57 g/mol
LogP5.00
Rot. Bonds4

About 2-[[3-(5-methyl-1,3-oxazol-2-yl)phenyl]methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one

2-[[3-(5-methyl-1,3-oxazol-2-yl)phenyl]methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one (PubChem CID 67251882) has the molecular formula C28H29N5O2 and a molecular weight of 467.57 g/mol. Its IUPAC name is 2-[[3-(5-methyl-1,3-oxazol-2-yl)phenyl]methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one.

Molecular Properties

Compound Name2-[[3-(5-methyl-1,3-oxazol-2-yl)phenyl]methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one
PubChem CID67251882
Molecular FormulaC28H29N5O2
Molecular Weight467.57 g/mol
Exact Mass467.23
IUPAC Name2-[[3-(5-methyl-1,3-oxazol-2-yl)phenyl]methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one
SMILESCc1cnc(-c2cccc(CN3CCCC4(CCN(c5cnc6ccccc6n5)CC4)C3=O)c2)o1
InChIInChI=1S/C28H29N5O2/c1-20-17-30-26(35-20)22-7-4-6-21(16-22)19-33-13-5-10-28(27(33)34)11-14-32(15-12-28)25-18-29-23-8-2-3-9-24(23)31-25/h2-4,6-9,16-18H,5,10-15,19H2,1H3
InChIKeyMKKQACCARCNABB-UHFFFAOYSA-N
XLogP5.00
TPSA75.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.57
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(5-methyl-1,3-oxazol-2-yl)phenyl]methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one?
The IUPAC name of 2-[[3-(5-methyl-1,3-oxazol-2-yl)phenyl]methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one (CID 67251882) is 2-[[3-(5-methyl-1,3-oxazol-2-yl)phenyl]methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one.
What is the SMILES notation for 2-[[3-(5-methyl-1,3-oxazol-2-yl)phenyl]methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one?
The canonical SMILES for 2-[[3-(5-methyl-1,3-oxazol-2-yl)phenyl]methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one is Cc1cnc(-c2cccc(CN3CCCC4(CCN(c5cnc6ccccc6n5)CC4)C3=O)c2)o1.
What is the InChIKey of 2-[[3-(5-methyl-1,3-oxazol-2-yl)phenyl]methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one?
The InChIKey is MKKQACCARCNABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O2/c1-20-17-30-26(35-20)22-7-4-6-21(16-22)19-33-13-5-10-28(27(33)34)11-14-32(15-12-28)25-18-29-23-8-2-3-9-24(23)31-25/h2-4,6-9,16-18H,5,10-15,19H2,1H3.
What are the key properties of 2-[[3-(5-methyl-1,3-oxazol-2-yl)phenyl]methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one?
2-[[3-(5-methyl-1,3-oxazol-2-yl)phenyl]methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one has a molecular weight of 467.57 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(5-methyl-1,3-oxazol-2-yl)phenyl]methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one is sourced from PubChem (CID 67251882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).