2-[(2R)-9-benzyl-4-(2,4-dimethylphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-4-chlorophenol

C29H32ClN3O — CID 95113111

IUPAC2-[(2R)-9-benzyl-4-(2,4-dimethylphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-4-chlorophenol
SMILESCc1ccc(C2=NC3(CCN(Cc4ccccc4)CC3)N[C@@H](c3cc(Cl)ccc3O)C2)c(C)c1
InChIInChI=1S/C29H32ClN3O/c1-20-8-10-24(21(2)16-20)26-18-27(25-17-23(30)9-11-28(25)34)32-29(31-26)12-14-33(15-13-29)19-22-6-4-3-5-7-22/h3-11,16-17,27,32,34H,12-15,18-19H2,1-2H3/t27-/m1/s1
InChIKeyCNAGFGFCTVNPBO-HHHXNRCGSA-N
MW474.05 g/mol
LogP6.18
Rot. Bonds4

About 2-[(2R)-9-benzyl-4-(2,4-dimethylphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-4-chlorophenol

2-[(2R)-9-benzyl-4-(2,4-dimethylphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-4-chlorophenol (PubChem CID 95113111) has the molecular formula C29H32ClN3O and a molecular weight of 474.05 g/mol. Its IUPAC name is 2-[(2R)-9-benzyl-4-(2,4-dimethylphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-4-chlorophenol.

Molecular Properties

Compound Name2-[(2R)-9-benzyl-4-(2,4-dimethylphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-4-chlorophenol
PubChem CID95113111
Molecular FormulaC29H32ClN3O
Molecular Weight474.05 g/mol
Exact Mass473.22
IUPAC Name2-[(2R)-9-benzyl-4-(2,4-dimethylphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-4-chlorophenol
SMILESCc1ccc(C2=NC3(CCN(Cc4ccccc4)CC3)N[C@@H](c3cc(Cl)ccc3O)C2)c(C)c1
InChIInChI=1S/C29H32ClN3O/c1-20-8-10-24(21(2)16-20)26-18-27(25-17-23(30)9-11-28(25)34)32-29(31-26)12-14-33(15-13-29)19-22-6-4-3-5-7-22/h3-11,16-17,27,32,34H,12-15,18-19H2,1-2H3/t27-/m1/s1
InChIKeyCNAGFGFCTVNPBO-HHHXNRCGSA-N
XLogP6.18
TPSA47.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.05
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
1-[2-(5-chloro-2-hydroxyphenyl)-4-phenyl-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone
CID 53197676
2-[4-(1,3-benzodioxol-5-yl)-9-methyl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-4-chlorophenol
CID 53197691
4-chloro-2-[9-ethyl-2-(4-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-4-yl]phenol
CID 135633579
4-chloro-2-[(5R)-3-(4-methylphenyl)-4,5-dihydro-1H-pyrazol-5-yl]phenol
CID 945002
1-benzyl-4-(2,5-dimethylphenyl)piperidine
CID 130137270
1-[2-(3-chloro-4-fluorophenyl)-4-(2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone
CID 135633588
ethyl (2S)-4-(3,4-dimethylphenyl)-2-(2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate
CID 95113054
8-[(3-chlorophenyl)methyl]-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 53029512
2-(4-phenyl-1,5-diazaspiro[5.5]undec-4-en-2-yl)phenol
CID 3146314
2-[1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]-4-chlorophenol
CID 19694418
2-(4-benzylpiperazin-1-yl)-1-[(3S)-3-(4-chlorophenyl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93229564

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-9-benzyl-4-(2,4-dimethylphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-4-chlorophenol?
The IUPAC name of 2-[(2R)-9-benzyl-4-(2,4-dimethylphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-4-chlorophenol (CID 95113111) is 2-[(2R)-9-benzyl-4-(2,4-dimethylphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-4-chlorophenol.
What is the SMILES notation for 2-[(2R)-9-benzyl-4-(2,4-dimethylphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-4-chlorophenol?
The canonical SMILES for 2-[(2R)-9-benzyl-4-(2,4-dimethylphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-4-chlorophenol is Cc1ccc(C2=NC3(CCN(Cc4ccccc4)CC3)N[C@@H](c3cc(Cl)ccc3O)C2)c(C)c1.
What is the InChIKey of 2-[(2R)-9-benzyl-4-(2,4-dimethylphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-4-chlorophenol?
The InChIKey is CNAGFGFCTVNPBO-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H32ClN3O/c1-20-8-10-24(21(2)16-20)26-18-27(25-17-23(30)9-11-28(25)34)32-29(31-26)12-14-33(15-13-29)19-22-6-4-3-5-7-22/h3-11,16-17,27,32,34H,12-15,18-19H2,1-2H3/t27-/m1/s1.
What are the key properties of 2-[(2R)-9-benzyl-4-(2,4-dimethylphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-4-chlorophenol?
2-[(2R)-9-benzyl-4-(2,4-dimethylphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-4-chlorophenol has a molecular weight of 474.05 g/mol, XLogP of 6.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-9-benzyl-4-(2,4-dimethylphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-4-chlorophenol is sourced from PubChem (CID 95113111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).