3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(4-bromophenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide

C30H30BrN5O5 — CID 3975932

About 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(4-bromophenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide

3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(4-bromophenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide (PubChem CID 3975932) has the molecular formula C30H30BrN5O5 and a molecular weight of 620.50 g/mol. Its IUPAC name is 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(4-bromophenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide.

Molecular Properties

• Compound Name: 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(4-bromophenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
• PubChem CID: 3975932
• Molecular Formula: C30H30BrN5O5
• Molecular Weight: 620.50 g/mol
• Exact Mass: 619.14
• IUPAC Name: 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(4-bromophenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
• SMILES: O=C(CN1CN(c2ccccc2)C2(CCN(C(=O)Nc3ccc(Br)cc3)CC2)C1=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C30H30BrN5O5/c31-22-7-9-23(10-8-22)33-29(39)34-14-12-30(13-15-34)28(38)35(19-36(30)24-4-2-1-3-5-24)18-27(37)32-17-21-6-11-25-26(16-21)41-20-40-25/h1-11,16H,12-15,17-20H2,(H,32,37)(H,33,39)
• InChIKey: FENTZGGWHRAPHU-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 103.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.50
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(4-bromophenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide?

The IUPAC name of 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(4-bromophenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide (CID 3975932) is 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(4-bromophenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide.

What is the SMILES notation for 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(4-bromophenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide?

The canonical SMILES for 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(4-bromophenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide is O=C(CN1CN(c2ccccc2)C2(CCN(C(=O)Nc3ccc(Br)cc3)CC2)C1=O)NCc1ccc2c(c1)OCO2.

What is the InChIKey of 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(4-bromophenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide?

The InChIKey is FENTZGGWHRAPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30BrN5O5/c31-22-7-9-23(10-8-22)33-29(39)34-14-12-30(13-15-34)28(38)35(19-36(30)24-4-2-1-3-5-24)18-27(37)32-17-21-6-11-25-26(16-21)41-20-40-25/h1-11,16H,12-15,17-20H2,(H,32,37)(H,33,39).

What are the key properties of 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(4-bromophenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide?

3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(4-bromophenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide has a molecular weight of 620.50 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(4-bromophenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 3975932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).