N-(4-tert-butylphenyl)-3-(4-chloro-3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide

C25H30ClN3O3 — CID 69278509

About N-(4-tert-butylphenyl)-3-(4-chloro-3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide

N-(4-tert-butylphenyl)-3-(4-chloro-3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide (PubChem CID 69278509) has the molecular formula C25H30ClN3O3 and a molecular weight of 455.99 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-3-(4-chloro-3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide.

Molecular Properties

• Compound Name: N-(4-tert-butylphenyl)-3-(4-chloro-3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide
• PubChem CID: 69278509
• Molecular Formula: C25H30ClN3O3
• Molecular Weight: 455.99 g/mol
• Exact Mass: 455.20
• IUPAC Name: N-(4-tert-butylphenyl)-3-(4-chloro-3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide
• SMILES: COc1cc(C2=NOC3(CCN(C(=O)Nc4ccc(C(C)(C)C)cc4)CC3)C2)ccc1Cl
• InChI: InChI=1S/C25H30ClN3O3/c1-24(2,3)18-6-8-19(9-7-18)27-23(30)29-13-11-25(12-14-29)16-21(28-32-25)17-5-10-20(26)22(15-17)31-4/h5-10,15H,11-14,16H2,1-4H3,(H,27,30)
• InChIKey: QPSXJIUEMPMBTG-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 63.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.99
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-3-(4-chloro-3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide?

The IUPAC name of N-(4-tert-butylphenyl)-3-(4-chloro-3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide (CID 69278509) is N-(4-tert-butylphenyl)-3-(4-chloro-3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide.

What is the SMILES notation for N-(4-tert-butylphenyl)-3-(4-chloro-3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide?

The canonical SMILES for N-(4-tert-butylphenyl)-3-(4-chloro-3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide is COc1cc(C2=NOC3(CCN(C(=O)Nc4ccc(C(C)(C)C)cc4)CC3)C2)ccc1Cl.

What is the InChIKey of N-(4-tert-butylphenyl)-3-(4-chloro-3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide?

The InChIKey is QPSXJIUEMPMBTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN3O3/c1-24(2,3)18-6-8-19(9-7-18)27-23(30)29-13-11-25(12-14-29)16-21(28-32-25)17-5-10-20(26)22(15-17)31-4/h5-10,15H,11-14,16H2,1-4H3,(H,27,30).

What are the key properties of N-(4-tert-butylphenyl)-3-(4-chloro-3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide?

N-(4-tert-butylphenyl)-3-(4-chloro-3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide has a molecular weight of 455.99 g/mol, XLogP of 5.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-tert-butylphenyl)-3-(4-chloro-3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide is sourced from PubChem (CID 69278509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).