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

C29H27N5O2 — CID 167639557

IUPAC2-ethyl-3-[[4-[5-phenyl-2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-7-oxa-1,3-diazaspiro[4.4]non-1-en-4-one
SMILESCCC1=NC2(CCOC2)C(=O)N1Cc1ccc(-c2cc(-c3ccccc3)ccc2-c2cn[nH]n2)cc1
InChIInChI=1S/C29H27N5O2/c1-2-27-31-29(14-15-36-19-29)28(35)34(27)18-20-8-10-22(11-9-20)25-16-23(21-6-4-3-5-7-21)12-13-24(25)26-17-30-33-32-26/h3-13,16-17H,2,14-15,18-19H2,1H3,(H,30,32,33)
InChIKeyDSZMCHYMTFHKMI-UHFFFAOYSA-N
MW477.57 g/mol
LogP5.12
Rot. Bonds6

About 2-ethyl-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-ethyl-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 167639557) has the molecular formula C29H27N5O2 and a molecular weight of 477.57 g/mol. Its IUPAC name is 2-ethyl-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-ethyl-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 CID167639557
Molecular FormulaC29H27N5O2
Molecular Weight477.57 g/mol
Exact Mass477.22
IUPAC Name2-ethyl-3-[[4-[5-phenyl-2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-7-oxa-1,3-diazaspiro[4.4]non-1-en-4-one
SMILESCCC1=NC2(CCOC2)C(=O)N1Cc1ccc(-c2cc(-c3ccccc3)ccc2-c2cn[nH]n2)cc1
InChIInChI=1S/C29H27N5O2/c1-2-27-31-29(14-15-36-19-29)28(35)34(27)18-20-8-10-22(11-9-20)25-16-23(21-6-4-3-5-7-21)12-13-24(25)26-17-30-33-32-26/h3-13,16-17H,2,14-15,18-19H2,1H3,(H,30,32,33)
InChIKeyDSZMCHYMTFHKMI-UHFFFAOYSA-N
XLogP5.12
TPSA83.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.57
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-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-ethyl-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 167639557) is 2-ethyl-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-ethyl-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-ethyl-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 CCC1=NC2(CCOC2)C(=O)N1Cc1ccc(-c2cc(-c3ccccc3)ccc2-c2cn[nH]n2)cc1.
What is the InChIKey of 2-ethyl-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 DSZMCHYMTFHKMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O2/c1-2-27-31-29(14-15-36-19-29)28(35)34(27)18-20-8-10-22(11-9-20)25-16-23(21-6-4-3-5-7-21)12-13-24(25)26-17-30-33-32-26/h3-13,16-17H,2,14-15,18-19H2,1H3,(H,30,32,33).
What are the key properties of 2-ethyl-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-ethyl-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 477.57 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-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 167639557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).