2-[(4-methyl-2-phenyl-1,3-oxazol-5-yl)methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one

C28H29N5O2 — CID 53259798

IUPAC2-[(4-methyl-2-phenyl-1,3-oxazol-5-yl)methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one
SMILESCc1nc(-c2ccccc2)oc1CN1CCCC2(CCN(c3cnc4ccccc4n3)CC2)C1=O
InChIInChI=1S/C28H29N5O2/c1-20-24(35-26(30-20)21-8-3-2-4-9-21)19-33-15-7-12-28(27(33)34)13-16-32(17-14-28)25-18-29-22-10-5-6-11-23(22)31-25/h2-6,8-11,18H,7,12-17,19H2,1H3
InChIKeyGBLJYPGPQWIJRB-UHFFFAOYSA-N
MW467.57 g/mol
LogP5.00
Rot. Bonds4

About 2-[(4-methyl-2-phenyl-1,3-oxazol-5-yl)methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one

2-[(4-methyl-2-phenyl-1,3-oxazol-5-yl)methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one (PubChem CID 53259798) has the molecular formula C28H29N5O2 and a molecular weight of 467.57 g/mol. Its IUPAC name is 2-[(4-methyl-2-phenyl-1,3-oxazol-5-yl)methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one.

Molecular Properties

Compound Name2-[(4-methyl-2-phenyl-1,3-oxazol-5-yl)methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one
PubChem CID53259798
Molecular FormulaC28H29N5O2
Molecular Weight467.57 g/mol
Exact Mass467.23
IUPAC Name2-[(4-methyl-2-phenyl-1,3-oxazol-5-yl)methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one
SMILESCc1nc(-c2ccccc2)oc1CN1CCCC2(CCN(c3cnc4ccccc4n3)CC2)C1=O
InChIInChI=1S/C28H29N5O2/c1-20-24(35-26(30-20)21-8-3-2-4-9-21)19-33-15-7-12-28(27(33)34)13-16-32(17-14-28)25-18-29-22-10-5-6-11-23(22)31-25/h2-6,8-11,18H,7,12-17,19H2,1H3
InChIKeyGBLJYPGPQWIJRB-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-[(4-methyl-2-phenyl-1,3-oxazol-5-yl)methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one?
The IUPAC name of 2-[(4-methyl-2-phenyl-1,3-oxazol-5-yl)methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one (CID 53259798) is 2-[(4-methyl-2-phenyl-1,3-oxazol-5-yl)methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one.
What is the SMILES notation for 2-[(4-methyl-2-phenyl-1,3-oxazol-5-yl)methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one?
The canonical SMILES for 2-[(4-methyl-2-phenyl-1,3-oxazol-5-yl)methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one is Cc1nc(-c2ccccc2)oc1CN1CCCC2(CCN(c3cnc4ccccc4n3)CC2)C1=O.
What is the InChIKey of 2-[(4-methyl-2-phenyl-1,3-oxazol-5-yl)methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one?
The InChIKey is GBLJYPGPQWIJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O2/c1-20-24(35-26(30-20)21-8-3-2-4-9-21)19-33-15-7-12-28(27(33)34)13-16-32(17-14-28)25-18-29-22-10-5-6-11-23(22)31-25/h2-6,8-11,18H,7,12-17,19H2,1H3.
What are the key properties of 2-[(4-methyl-2-phenyl-1,3-oxazol-5-yl)methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one?
2-[(4-methyl-2-phenyl-1,3-oxazol-5-yl)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-[(4-methyl-2-phenyl-1,3-oxazol-5-yl)methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one is sourced from PubChem (CID 53259798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).