2-methyl-3-[[4-[5-phenyl-2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-7-oxa-1,3-diazaspiro[4.4]non-1-en-4-one

C28H25N5O2 — CID 167647400

IUPAC2-methyl-3-[[4-[5-phenyl-2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-7-oxa-1,3-diazaspiro[4.4]non-1-en-4-one
SMILESCC1=NC2(CCOC2)C(=O)N1Cc1ccc(-c2cc(-c3ccccc3)ccc2-c2cn[nH]n2)cc1
InChIInChI=1S/C28H25N5O2/c1-19-30-28(13-14-35-18-28)27(34)33(19)17-20-7-9-22(10-8-20)25-15-23(21-5-3-2-4-6-21)11-12-24(25)26-16-29-32-31-26/h2-12,15-16H,13-14,17-18H2,1H3,(H,29,31,32)
InChIKeyYPVUTXOFZXJDJO-UHFFFAOYSA-N
MW463.54 g/mol
LogP4.73
Rot. Bonds5

About 2-methyl-3-[[4-[5-phenyl-2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-7-oxa-1,3-diazaspiro[4.4]non-1-en-4-one

2-methyl-3-[[4-[5-phenyl-2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-7-oxa-1,3-diazaspiro[4.4]non-1-en-4-one (PubChem CID 167647400) has the molecular formula C28H25N5O2 and a molecular weight of 463.54 g/mol. Its IUPAC name is 2-methyl-3-[[4-[5-phenyl-2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-7-oxa-1,3-diazaspiro[4.4]non-1-en-4-one.

Molecular Properties

Compound Name2-methyl-3-[[4-[5-phenyl-2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-7-oxa-1,3-diazaspiro[4.4]non-1-en-4-one
PubChem CID167647400
Molecular FormulaC28H25N5O2
Molecular Weight463.54 g/mol
Exact Mass463.20
IUPAC Name2-methyl-3-[[4-[5-phenyl-2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-7-oxa-1,3-diazaspiro[4.4]non-1-en-4-one
SMILESCC1=NC2(CCOC2)C(=O)N1Cc1ccc(-c2cc(-c3ccccc3)ccc2-c2cn[nH]n2)cc1
InChIInChI=1S/C28H25N5O2/c1-19-30-28(13-14-35-18-28)27(34)33(19)17-20-7-9-22(10-8-20)25-15-23(21-5-3-2-4-6-21)11-12-24(25)26-16-29-32-31-26/h2-12,15-16H,13-14,17-18H2,1H3,(H,29,31,32)
InChIKeyYPVUTXOFZXJDJO-UHFFFAOYSA-N
XLogP4.73
TPSA83.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[[4-[5-phenyl-2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-7-oxa-1,3-diazaspiro[4.4]non-1-en-4-one?
The IUPAC name of 2-methyl-3-[[4-[5-phenyl-2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-7-oxa-1,3-diazaspiro[4.4]non-1-en-4-one (CID 167647400) is 2-methyl-3-[[4-[5-phenyl-2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-7-oxa-1,3-diazaspiro[4.4]non-1-en-4-one.
What is the SMILES notation for 2-methyl-3-[[4-[5-phenyl-2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-7-oxa-1,3-diazaspiro[4.4]non-1-en-4-one?
The canonical SMILES for 2-methyl-3-[[4-[5-phenyl-2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-7-oxa-1,3-diazaspiro[4.4]non-1-en-4-one is CC1=NC2(CCOC2)C(=O)N1Cc1ccc(-c2cc(-c3ccccc3)ccc2-c2cn[nH]n2)cc1.
What is the InChIKey of 2-methyl-3-[[4-[5-phenyl-2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-7-oxa-1,3-diazaspiro[4.4]non-1-en-4-one?
The InChIKey is YPVUTXOFZXJDJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O2/c1-19-30-28(13-14-35-18-28)27(34)33(19)17-20-7-9-22(10-8-20)25-15-23(21-5-3-2-4-6-21)11-12-24(25)26-16-29-32-31-26/h2-12,15-16H,13-14,17-18H2,1H3,(H,29,31,32).
What are the key properties of 2-methyl-3-[[4-[5-phenyl-2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-7-oxa-1,3-diazaspiro[4.4]non-1-en-4-one?
2-methyl-3-[[4-[5-phenyl-2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-7-oxa-1,3-diazaspiro[4.4]non-1-en-4-one has a molecular weight of 463.54 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[[4-[5-phenyl-2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-7-oxa-1,3-diazaspiro[4.4]non-1-en-4-one is sourced from PubChem (CID 167647400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).