3-(4-bromophenyl)-8-[(2S)-2-hydroxypropyl]-1-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one

C24H30BrN3O3 — CID 155922080

About 3-(4-bromophenyl)-8-[(2S)-2-hydroxypropyl]-1-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one

3-(4-bromophenyl)-8-[(2S)-2-hydroxypropyl]-1-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one (PubChem CID 155922080) has the molecular formula C24H30BrN3O3 and a molecular weight of 488.43 g/mol. Its IUPAC name is 3-(4-bromophenyl)-8-[(2S)-2-hydroxypropyl]-1-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one.

Molecular Properties

• Compound Name: 3-(4-bromophenyl)-8-[(2S)-2-hydroxypropyl]-1-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one
• PubChem CID: 155922080
• Molecular Formula: C24H30BrN3O3
• Molecular Weight: 488.43 g/mol
• Exact Mass: 487.15
• IUPAC Name: 3-(4-bromophenyl)-8-[(2S)-2-hydroxypropyl]-1-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one
• SMILES: COc1cccc(CN2C(=O)N(c3ccc(Br)cc3)CC23CCN(C[C@H](C)O)CC3)c1
• InChI: InChI=1S/C24H30BrN3O3/c1-18(29)15-26-12-10-24(11-13-26)17-27(21-8-6-20(25)7-9-21)23(30)28(24)16-19-4-3-5-22(14-19)31-2/h3-9,14,18,29H,10-13,15-17H2,1-2H3/t18-/m0/s1
• InChIKey: BYHQTRFJOGIQAO-SFHVURJKSA-N
• XLogP: 4.12
• TPSA: 56.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.43
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-8-[(2S)-2-hydroxypropyl]-1-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one?

The IUPAC name of 3-(4-bromophenyl)-8-[(2S)-2-hydroxypropyl]-1-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one (CID 155922080) is 3-(4-bromophenyl)-8-[(2S)-2-hydroxypropyl]-1-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one.

What is the SMILES notation for 3-(4-bromophenyl)-8-[(2S)-2-hydroxypropyl]-1-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one?

The canonical SMILES for 3-(4-bromophenyl)-8-[(2S)-2-hydroxypropyl]-1-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one is COc1cccc(CN2C(=O)N(c3ccc(Br)cc3)CC23CCN(C[C@H](C)O)CC3)c1.

What is the InChIKey of 3-(4-bromophenyl)-8-[(2S)-2-hydroxypropyl]-1-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one?

The InChIKey is BYHQTRFJOGIQAO-SFHVURJKSA-N. The full InChI is InChI=1S/C24H30BrN3O3/c1-18(29)15-26-12-10-24(11-13-26)17-27(21-8-6-20(25)7-9-21)23(30)28(24)16-19-4-3-5-22(14-19)31-2/h3-9,14,18,29H,10-13,15-17H2,1-2H3/t18-/m0/s1.

What are the key properties of 3-(4-bromophenyl)-8-[(2S)-2-hydroxypropyl]-1-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one?

3-(4-bromophenyl)-8-[(2S)-2-hydroxypropyl]-1-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one has a molecular weight of 488.43 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-bromophenyl)-8-[(2S)-2-hydroxypropyl]-1-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one is sourced from PubChem (CID 155922080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).