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

C21H24BrN3O2 — CID 95113140

IUPAC4-bromo-2-[(2S)-4-(4-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol
SMILESCOc1ccc(C2=NC3(CCNCC3)N[C@H](c3cc(Br)ccc3O)C2)cc1
InChIInChI=1S/C21H24BrN3O2/c1-27-16-5-2-14(3-6-16)18-13-19(17-12-15(22)4-7-20(17)26)25-21(24-18)8-10-23-11-9-21/h2-7,12,19,23,25-26H,8-11,13H2,1H3/t19-/m0/s1
InChIKeyCIDUQCCPMLLPDO-IBGZPJMESA-N
MW430.35 g/mol
LogP3.77
Rot. Bonds3

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

4-bromo-2-[(2S)-4-(4-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol (PubChem CID 95113140) has the molecular formula C21H24BrN3O2 and a molecular weight of 430.35 g/mol. Its IUPAC name is 4-bromo-2-[(2S)-4-(4-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol.

Molecular Properties

Compound Name4-bromo-2-[(2S)-4-(4-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol
PubChem CID95113140
Molecular FormulaC21H24BrN3O2
Molecular Weight430.35 g/mol
Exact Mass429.11
IUPAC Name4-bromo-2-[(2S)-4-(4-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol
SMILESCOc1ccc(C2=NC3(CCNCC3)N[C@H](c3cc(Br)ccc3O)C2)cc1
InChIInChI=1S/C21H24BrN3O2/c1-27-16-5-2-14(3-6-16)18-13-19(17-12-15(22)4-7-20(17)26)25-21(24-18)8-10-23-11-9-21/h2-7,12,19,23,25-26H,8-11,13H2,1H3/t19-/m0/s1
InChIKeyCIDUQCCPMLLPDO-IBGZPJMESA-N
XLogP3.77
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.35
LogP ≤ 53.77
H-Bond Donors ≤ 53
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)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol
CID 95113136
1-[(2S)-2-(5-bromo-2-hydroxyphenyl)-4-(4-ethoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone
CID 95113146
4-chloro-2-[4-(4-ethoxyphenyl)-9-methyl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol
CID 53197685
2-[(2R,6S)-2-(5-bromo-2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
CID 92698332
2-[(2S,6S)-2-(5-bromo-2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
CID 92698331
2-ethoxy-6-[(2S)-4-(4-methoxyphenyl)-9-methyl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol
CID 95113256
4-bromo-2-[(2R,6R)-4-(3-methoxyphenyl)-2-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
CID 94485702
4-bromo-2-[4-(4-ethoxyphenyl)-2-propan-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
CID 20970198
2-[(2S)-4-(4-bromophenyl)-9-methyl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-6-ethoxyphenol
CID 95113254
2-(4-phenyl-1,5-diazaspiro[5.5]undec-4-en-2-yl)phenol
CID 3146314
2-[(2S)-azetidin-2-yl]-4-methoxyphenol;hydrochloride
CID 171196735
4-bromo-2-[(2R,6S)-2-(4-bromophenyl)-4-(3-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
CID 92698032

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(2S)-4-(4-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol?
The IUPAC name of 4-bromo-2-[(2S)-4-(4-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol (CID 95113140) is 4-bromo-2-[(2S)-4-(4-methoxyphenyl)-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)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol?
The canonical SMILES for 4-bromo-2-[(2S)-4-(4-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol is COc1ccc(C2=NC3(CCNCC3)N[C@H](c3cc(Br)ccc3O)C2)cc1.
What is the InChIKey of 4-bromo-2-[(2S)-4-(4-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol?
The InChIKey is CIDUQCCPMLLPDO-IBGZPJMESA-N. The full InChI is InChI=1S/C21H24BrN3O2/c1-27-16-5-2-14(3-6-16)18-13-19(17-12-15(22)4-7-20(17)26)25-21(24-18)8-10-23-11-9-21/h2-7,12,19,23,25-26H,8-11,13H2,1H3/t19-/m0/s1.
What are the key properties of 4-bromo-2-[(2S)-4-(4-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol?
4-bromo-2-[(2S)-4-(4-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol has a molecular weight of 430.35 g/mol, XLogP of 3.77, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(2S)-4-(4-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol is sourced from PubChem (CID 95113140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).