N-(2,4-dimethoxyphenyl)-3-[2-(2-methylbutylamino)-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide

C29H39N5O5 — CID 4190470

About N-(2,4-dimethoxyphenyl)-3-[2-(2-methylbutylamino)-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide

N-(2,4-dimethoxyphenyl)-3-[2-(2-methylbutylamino)-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide (PubChem CID 4190470) has the molecular formula C29H39N5O5 and a molecular weight of 537.66 g/mol. Its IUPAC name is N-(2,4-dimethoxyphenyl)-3-[2-(2-methylbutylamino)-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide.

Molecular Properties

• Compound Name: N-(2,4-dimethoxyphenyl)-3-[2-(2-methylbutylamino)-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
• PubChem CID: 4190470
• Molecular Formula: C29H39N5O5
• Molecular Weight: 537.66 g/mol
• Exact Mass: 537.30
• IUPAC Name: N-(2,4-dimethoxyphenyl)-3-[2-(2-methylbutylamino)-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
• SMILES: CCC(C)CNC(=O)CN1CN(c2ccccc2)C2(CCN(C(=O)Nc3ccc(OC)cc3OC)CC2)C1=O
• InChI: InChI=1S/C29H39N5O5/c1-5-21(2)18-30-26(35)19-33-20-34(22-9-7-6-8-10-22)29(27(33)36)13-15-32(16-14-29)28(37)31-24-12-11-23(38-3)17-25(24)39-4/h6-12,17,21H,5,13-16,18-20H2,1-4H3,(H,30,35)(H,31,37)
• InChIKey: JTLYGJIZOJBGRK-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 103.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.66
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethoxyphenyl)-3-[2-(2-methylbutylamino)-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide?

The IUPAC name of N-(2,4-dimethoxyphenyl)-3-[2-(2-methylbutylamino)-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide (CID 4190470) is N-(2,4-dimethoxyphenyl)-3-[2-(2-methylbutylamino)-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide.

What is the SMILES notation for N-(2,4-dimethoxyphenyl)-3-[2-(2-methylbutylamino)-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide?

The canonical SMILES for N-(2,4-dimethoxyphenyl)-3-[2-(2-methylbutylamino)-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide is CCC(C)CNC(=O)CN1CN(c2ccccc2)C2(CCN(C(=O)Nc3ccc(OC)cc3OC)CC2)C1=O.

What is the InChIKey of N-(2,4-dimethoxyphenyl)-3-[2-(2-methylbutylamino)-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide?

The InChIKey is JTLYGJIZOJBGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O5/c1-5-21(2)18-30-26(35)19-33-20-34(22-9-7-6-8-10-22)29(27(33)36)13-15-32(16-14-29)28(37)31-24-12-11-23(38-3)17-25(24)39-4/h6-12,17,21H,5,13-16,18-20H2,1-4H3,(H,30,35)(H,31,37).

What are the key properties of N-(2,4-dimethoxyphenyl)-3-[2-(2-methylbutylamino)-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide?

N-(2,4-dimethoxyphenyl)-3-[2-(2-methylbutylamino)-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide has a molecular weight of 537.66 g/mol, XLogP of 3.54, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,4-dimethoxyphenyl)-3-[2-(2-methylbutylamino)-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 4190470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).