2-[4-(1,3-benzodioxol-5-yl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-3-en-2-yl]-4-bromophenol

C24H28BrN3O3 — CID 3554647

IUPAC2-[4-(1,3-benzodioxol-5-yl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-3-en-2-yl]-4-bromophenol
SMILESCC(C)N1CCC2(CC1)NC(c1ccc3c(c1)OCO3)=CC(c1cc(Br)ccc1O)N2
InChIInChI=1S/C24H28BrN3O3/c1-15(2)28-9-7-24(8-10-28)26-19(16-3-6-22-23(11-16)31-14-30-22)13-20(27-24)18-12-17(25)4-5-21(18)29/h3-6,11-13,15,20,26-27,29H,7-10,14H2,1-2H3
InChIKeyNKSWVQXHAWIKSJ-UHFFFAOYSA-N
MW486.41 g/mol
LogP4.36
Rot. Bonds3

About 2-[4-(1,3-benzodioxol-5-yl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-3-en-2-yl]-4-bromophenol

2-[4-(1,3-benzodioxol-5-yl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-3-en-2-yl]-4-bromophenol (PubChem CID 3554647) has the molecular formula C24H28BrN3O3 and a molecular weight of 486.41 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-yl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-3-en-2-yl]-4-bromophenol.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-yl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-3-en-2-yl]-4-bromophenol
PubChem CID3554647
Molecular FormulaC24H28BrN3O3
Molecular Weight486.41 g/mol
Exact Mass485.13
IUPAC Name2-[4-(1,3-benzodioxol-5-yl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-3-en-2-yl]-4-bromophenol
SMILESCC(C)N1CCC2(CC1)NC(c1ccc3c(c1)OCO3)=CC(c1cc(Br)ccc1O)N2
InChIInChI=1S/C24H28BrN3O3/c1-15(2)28-9-7-24(8-10-28)26-19(16-3-6-22-23(11-16)31-14-30-22)13-20(27-24)18-12-17(25)4-5-21(18)29/h3-6,11-13,15,20,26-27,29H,7-10,14H2,1-2H3
InChIKeyNKSWVQXHAWIKSJ-UHFFFAOYSA-N
XLogP4.36
TPSA65.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.41
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[6-(1,3-benzodioxol-5-yl)-2-methyl-2-propan-2-yl-3,4-dihydro-1H-pyrimidin-4-yl]phenol
CID 5064981
2-[6-(1,3-benzodioxol-5-yl)-2-hexyl-2-methyl-3,4-dihydro-1H-pyrimidin-4-yl]phenol
CID 5064989
4-bromo-2-[6-(4-ethylphenyl)-2-methyl-2-(2-methylpropyl)-3,4-dihydro-1H-pyrimidin-4-yl]phenol
CID 5065191
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
2-[6-(1,3-benzodioxol-5-yl)-2-(5-bromo-2-methoxyphenyl)-1,2,3,4-tetrahydropyrimidin-3-ium-4-yl]-4-chlorophenol
CID 5196546
(4S)-7-bromo-1'-propan-2-ylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 104949647
2-[(2R,6R)-4-(1,3-benzodioxol-5-yl)-2-(4-bromophenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-4-bromophenol
CID 93473059
4-bromo-2-[1-(2,2,6,6-tetramethylmorpholin-4-yl)ethyl]phenol
CID 102746762
4-(1,3-benzodioxol-5-yl)benzene-1,2-diol
CID 141023999
2-[4-(1,3-benzodioxol-5-yl)-9-methyl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-4-chlorophenol
CID 53197691
9-bromo-2-(4-methylphenyl)-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 3792370
(4R)-6-bromo-1'-propan-2-ylspiro[3,4-dihydrochromene-2,3'-pyrrolidine]-4-amine
CID 104947474

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-yl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-3-en-2-yl]-4-bromophenol?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-yl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-3-en-2-yl]-4-bromophenol (CID 3554647) is 2-[4-(1,3-benzodioxol-5-yl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-3-en-2-yl]-4-bromophenol.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-yl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-3-en-2-yl]-4-bromophenol?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-yl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-3-en-2-yl]-4-bromophenol is CC(C)N1CCC2(CC1)NC(c1ccc3c(c1)OCO3)=CC(c1cc(Br)ccc1O)N2.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-yl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-3-en-2-yl]-4-bromophenol?
The InChIKey is NKSWVQXHAWIKSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BrN3O3/c1-15(2)28-9-7-24(8-10-28)26-19(16-3-6-22-23(11-16)31-14-30-22)13-20(27-24)18-12-17(25)4-5-21(18)29/h3-6,11-13,15,20,26-27,29H,7-10,14H2,1-2H3.
What are the key properties of 2-[4-(1,3-benzodioxol-5-yl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-3-en-2-yl]-4-bromophenol?
2-[4-(1,3-benzodioxol-5-yl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-3-en-2-yl]-4-bromophenol has a molecular weight of 486.41 g/mol, XLogP of 4.36, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-yl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-3-en-2-yl]-4-bromophenol is sourced from PubChem (CID 3554647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).