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

C30H31N7O2 — CID 138707455

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

2-butyl-3-[[4-[5-(4-methyl-2-pyridinyl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-7-oxa-1,3-diazaspiro[4.4]non-1-en-4-one (PubChem CID 138707455) has the molecular formula C30H31N7O2 and a molecular weight of 521.63 g/mol. Its IUPAC name is 2-butyl-3-[[4-[5-(4-methyl-2-pyridinyl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-7-oxa-1,3-diazaspiro[4.4]non-1-en-4-one.

Molecular Properties

• Compound Name: 2-butyl-3-[[4-[5-(4-methyl-2-pyridinyl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-7-oxa-1,3-diazaspiro[4.4]non-1-en-4-one
• PubChem CID: 138707455
• Molecular Formula: C30H31N7O2
• Molecular Weight: 521.63 g/mol
• Exact Mass: 521.25
• IUPAC Name: 2-butyl-3-[[4-[5-(4-methyl-2-pyridinyl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-7-oxa-1,3-diazaspiro[4.4]non-1-en-4-one
• SMILES: CCCCC1=NC2(CCOC2)C(=O)N1Cc1ccc(-c2cc(-c3cc(C)ccn3)ccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C30H31N7O2/c1-3-4-5-27-32-30(13-15-39-19-30)29(38)37(27)18-21-6-8-22(9-7-21)25-17-23(26-16-20(2)12-14-31-26)10-11-24(25)28-33-35-36-34-28/h6-12,14,16-17H,3-5,13,15,18-19H2,1-2H3,(H,33,34,35,36)
• InChIKey: IGVFMYKXNSGRRP-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 109.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.63
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-butyl-3-[[4-[5-(4-methyl-2-pyridinyl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-7-oxa-1,3-diazaspiro[4.4]non-1-en-4-one (CID 138707455) is 2-butyl-3-[[4-[5-(4-methyl-2-pyridinyl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-7-oxa-1,3-diazaspiro[4.4]non-1-en-4-one.

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

The canonical SMILES for 2-butyl-3-[[4-[5-(4-methyl-2-pyridinyl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-7-oxa-1,3-diazaspiro[4.4]non-1-en-4-one is CCCCC1=NC2(CCOC2)C(=O)N1Cc1ccc(-c2cc(-c3cc(C)ccn3)ccc2-c2nn[nH]n2)cc1.

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

The InChIKey is IGVFMYKXNSGRRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N7O2/c1-3-4-5-27-32-30(13-15-39-19-30)29(38)37(27)18-21-6-8-22(9-7-21)25-17-23(26-16-20(2)12-14-31-26)10-11-24(25)28-33-35-36-34-28/h6-12,14,16-17H,3-5,13,15,18-19H2,1-2H3,(H,33,34,35,36).

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

2-butyl-3-[[4-[5-(4-methyl-2-pyridinyl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-7-oxa-1,3-diazaspiro[4.4]non-1-en-4-one has a molecular weight of 521.63 g/mol, XLogP of 4.99, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butyl-3-[[4-[5-(4-methyl-2-pyridinyl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-7-oxa-1,3-diazaspiro[4.4]non-1-en-4-one is sourced from PubChem (CID 138707455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).