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

C30H29N5O2 — CID 167634090

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

3-[[4-[5-phenyl-2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-2-propyl-7-oxa-1,3-diazaspiro[4.4]non-1-en-4-one (PubChem CID 167634090) has the molecular formula C30H29N5O2 and a molecular weight of 491.60 g/mol. Its IUPAC name is 3-[[4-[5-phenyl-2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-2-propyl-7-oxa-1,3-diazaspiro[4.4]non-1-en-4-one.

Molecular Properties

• Compound Name: 3-[[4-[5-phenyl-2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-2-propyl-7-oxa-1,3-diazaspiro[4.4]non-1-en-4-one
• PubChem CID: 167634090
• Molecular Formula: C30H29N5O2
• Molecular Weight: 491.60 g/mol
• Exact Mass: 491.23
• IUPAC Name: 3-[[4-[5-phenyl-2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-2-propyl-7-oxa-1,3-diazaspiro[4.4]non-1-en-4-one
• SMILES: CCCC1=NC2(CCOC2)C(=O)N1Cc1ccc(-c2cc(-c3ccccc3)ccc2-c2cn[nH]n2)cc1
• InChI: InChI=1S/C30H29N5O2/c1-2-6-28-32-30(15-16-37-20-30)29(36)35(28)19-21-9-11-23(12-10-21)26-17-24(22-7-4-3-5-8-22)13-14-25(26)27-18-31-34-33-27/h3-5,7-14,17-18H,2,6,15-16,19-20H2,1H3,(H,31,33,34)
• InChIKey: RURHMZOZUROKSV-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 83.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.60
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[5-phenyl-2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-2-propyl-7-oxa-1,3-diazaspiro[4.4]non-1-en-4-one?

The IUPAC name of 3-[[4-[5-phenyl-2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-2-propyl-7-oxa-1,3-diazaspiro[4.4]non-1-en-4-one (CID 167634090) is 3-[[4-[5-phenyl-2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-2-propyl-7-oxa-1,3-diazaspiro[4.4]non-1-en-4-one.

What is the SMILES notation for 3-[[4-[5-phenyl-2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-2-propyl-7-oxa-1,3-diazaspiro[4.4]non-1-en-4-one?

The canonical SMILES for 3-[[4-[5-phenyl-2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-2-propyl-7-oxa-1,3-diazaspiro[4.4]non-1-en-4-one is CCCC1=NC2(CCOC2)C(=O)N1Cc1ccc(-c2cc(-c3ccccc3)ccc2-c2cn[nH]n2)cc1.

What is the InChIKey of 3-[[4-[5-phenyl-2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-2-propyl-7-oxa-1,3-diazaspiro[4.4]non-1-en-4-one?

The InChIKey is RURHMZOZUROKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O2/c1-2-6-28-32-30(15-16-37-20-30)29(36)35(28)19-21-9-11-23(12-10-21)26-17-24(22-7-4-3-5-8-22)13-14-25(26)27-18-31-34-33-27/h3-5,7-14,17-18H,2,6,15-16,19-20H2,1H3,(H,31,33,34).

What are the key properties of 3-[[4-[5-phenyl-2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-2-propyl-7-oxa-1,3-diazaspiro[4.4]non-1-en-4-one?

3-[[4-[5-phenyl-2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-2-propyl-7-oxa-1,3-diazaspiro[4.4]non-1-en-4-one has a molecular weight of 491.60 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[5-phenyl-2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-2-propyl-7-oxa-1,3-diazaspiro[4.4]non-1-en-4-one is sourced from PubChem (CID 167634090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).