8-[(3S)-3-amino-3-phenylpropyl]-3-[(4-bromophenyl)methyl]-1-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione;hydrochloride

C26H34BrClN4O2 — CID 69210426

About 8-[(3S)-3-amino-3-phenylpropyl]-3-[(4-bromophenyl)methyl]-1-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione;hydrochloride

8-[(3S)-3-amino-3-phenylpropyl]-3-[(4-bromophenyl)methyl]-1-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione;hydrochloride (PubChem CID 69210426) has the molecular formula C26H34BrClN4O2 and a molecular weight of 549.94 g/mol. Its IUPAC name is 8-[(3S)-3-amino-3-phenylpropyl]-3-[(4-bromophenyl)methyl]-1-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione;hydrochloride.

Molecular Properties

• Compound Name: 8-[(3S)-3-amino-3-phenylpropyl]-3-[(4-bromophenyl)methyl]-1-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione;hydrochloride
• PubChem CID: 69210426
• Molecular Formula: C26H34BrClN4O2
• Molecular Weight: 549.94 g/mol
• Exact Mass: 548.16
• IUPAC Name: 8-[(3S)-3-amino-3-phenylpropyl]-3-[(4-bromophenyl)methyl]-1-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione;hydrochloride
• SMILES: CC(C)N1C(=O)N(Cc2ccc(Br)cc2)C(=O)C12CCN(CC[C@H](N)c1ccccc1)CC2.Cl
• InChI: InChI=1S/C26H33BrN4O2.ClH/c1-19(2)31-25(33)30(18-20-8-10-22(27)11-9-20)24(32)26(31)13-16-29(17-14-26)15-12-23(28)21-6-4-3-5-7-21;/h3-11,19,23H,12-18,28H2,1-2H3;1H/t23-;/m0./s1
• InChIKey: IIXYGGNOUVXZSV-BQAIUKQQSA-N
• XLogP: 4.97
• TPSA: 69.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.94
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[(3S)-3-amino-3-phenylpropyl]-3-[(4-bromophenyl)methyl]-1-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione;hydrochloride?

The IUPAC name of 8-[(3S)-3-amino-3-phenylpropyl]-3-[(4-bromophenyl)methyl]-1-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione;hydrochloride (CID 69210426) is 8-[(3S)-3-amino-3-phenylpropyl]-3-[(4-bromophenyl)methyl]-1-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione;hydrochloride.

What is the SMILES notation for 8-[(3S)-3-amino-3-phenylpropyl]-3-[(4-bromophenyl)methyl]-1-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione;hydrochloride?

The canonical SMILES for 8-[(3S)-3-amino-3-phenylpropyl]-3-[(4-bromophenyl)methyl]-1-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione;hydrochloride is CC(C)N1C(=O)N(Cc2ccc(Br)cc2)C(=O)C12CCN(CC[C@H](N)c1ccccc1)CC2.Cl.

What is the InChIKey of 8-[(3S)-3-amino-3-phenylpropyl]-3-[(4-bromophenyl)methyl]-1-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione;hydrochloride?

The InChIKey is IIXYGGNOUVXZSV-BQAIUKQQSA-N. The full InChI is InChI=1S/C26H33BrN4O2.ClH/c1-19(2)31-25(33)30(18-20-8-10-22(27)11-9-20)24(32)26(31)13-16-29(17-14-26)15-12-23(28)21-6-4-3-5-7-21;/h3-11,19,23H,12-18,28H2,1-2H3;1H/t23-;/m0./s1.

What are the key properties of 8-[(3S)-3-amino-3-phenylpropyl]-3-[(4-bromophenyl)methyl]-1-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione;hydrochloride?

8-[(3S)-3-amino-3-phenylpropyl]-3-[(4-bromophenyl)methyl]-1-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione;hydrochloride has a molecular weight of 549.94 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(3S)-3-amino-3-phenylpropyl]-3-[(4-bromophenyl)methyl]-1-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione;hydrochloride is sourced from PubChem (CID 69210426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).