4-bromo-2-[(2S)-4-(4-methoxyphenyl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol

C24H30BrN3O2 — CID 95113136

IUPAC4-bromo-2-[(2S)-4-(4-methoxyphenyl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol
SMILESCOc1ccc(C2=NC3(CCN(C(C)C)CC3)N[C@H](c3cc(Br)ccc3O)C2)cc1
InChIInChI=1S/C24H30BrN3O2/c1-16(2)28-12-10-24(11-13-28)26-21(17-4-7-19(30-3)8-5-17)15-22(27-24)20-14-18(25)6-9-23(20)29/h4-9,14,16,22,27,29H,10-13,15H2,1-3H3/t22-/m0/s1
InChIKeyWWZUOZYQYWDEFF-QFIPXVFZSA-N
MW472.43 g/mol
LogP4.89
Rot. Bonds4

About 4-bromo-2-[(2S)-4-(4-methoxyphenyl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol

4-bromo-2-[(2S)-4-(4-methoxyphenyl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol (PubChem CID 95113136) has the molecular formula C24H30BrN3O2 and a molecular weight of 472.43 g/mol. Its IUPAC name is 4-bromo-2-[(2S)-4-(4-methoxyphenyl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol.

Molecular Properties

Compound Name4-bromo-2-[(2S)-4-(4-methoxyphenyl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol
PubChem CID95113136
Molecular FormulaC24H30BrN3O2
Molecular Weight472.43 g/mol
Exact Mass471.15
IUPAC Name4-bromo-2-[(2S)-4-(4-methoxyphenyl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol
SMILESCOc1ccc(C2=NC3(CCN(C(C)C)CC3)N[C@H](c3cc(Br)ccc3O)C2)cc1
InChIInChI=1S/C24H30BrN3O2/c1-16(2)28-12-10-24(11-13-28)26-21(17-4-7-19(30-3)8-5-17)15-22(27-24)20-14-18(25)6-9-23(20)29/h4-9,14,16,22,27,29H,10-13,15H2,1-3H3/t22-/m0/s1
InChIKeyWWZUOZYQYWDEFF-QFIPXVFZSA-N
XLogP4.89
TPSA57.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.43
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2-[(2S)-4-(4-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol
CID 95113140
1-[(2S)-2-(5-bromo-2-hydroxyphenyl)-4-(4-ethoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone
CID 95113146
2-methoxy-6-[(2S)-4-phenyl-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol
CID 96563819
2-[(2R)-4-(3,4-dimethoxyphenyl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-6-methoxyphenol
CID 95113199
2-[(2R)-2-(4-methoxyphenyl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-4-en-4-yl]phenol
CID 136844071
4-chloro-2-[4-(4-ethoxyphenyl)-9-methyl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol
CID 53197685
4-chloro-2-[(2R)-4-(2,5-dimethylphenyl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol
CID 95113117
2-ethoxy-6-[(2S)-4-(4-methoxyphenyl)-9-methyl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol
CID 95113256
2-[(2S)-4-(4-bromophenyl)-9-methyl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-6-ethoxyphenol
CID 95113254
4-bromo-2-[4-(4-ethoxyphenyl)-2-propan-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
CID 20970198
1-[2-(5-chloro-2-hydroxyphenyl)-4-phenyl-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone
CID 53197676
2-ethoxy-6-[(2S)-4-(4-ethoxyphenyl)-9-methyl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol
CID 95113264

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(2S)-4-(4-methoxyphenyl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol?
The IUPAC name of 4-bromo-2-[(2S)-4-(4-methoxyphenyl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol (CID 95113136) is 4-bromo-2-[(2S)-4-(4-methoxyphenyl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol.
What is the SMILES notation for 4-bromo-2-[(2S)-4-(4-methoxyphenyl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol?
The canonical SMILES for 4-bromo-2-[(2S)-4-(4-methoxyphenyl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol is COc1ccc(C2=NC3(CCN(C(C)C)CC3)N[C@H](c3cc(Br)ccc3O)C2)cc1.
What is the InChIKey of 4-bromo-2-[(2S)-4-(4-methoxyphenyl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol?
The InChIKey is WWZUOZYQYWDEFF-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H30BrN3O2/c1-16(2)28-12-10-24(11-13-28)26-21(17-4-7-19(30-3)8-5-17)15-22(27-24)20-14-18(25)6-9-23(20)29/h4-9,14,16,22,27,29H,10-13,15H2,1-3H3/t22-/m0/s1.
What are the key properties of 4-bromo-2-[(2S)-4-(4-methoxyphenyl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol?
4-bromo-2-[(2S)-4-(4-methoxyphenyl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol has a molecular weight of 472.43 g/mol, XLogP of 4.89, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(2S)-4-(4-methoxyphenyl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol is sourced from PubChem (CID 95113136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).