4-chloro-2-[(2R)-4-(2,5-dimethylphenyl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol

C25H32ClN3O — CID 95113117

IUPAC4-chloro-2-[(2R)-4-(2,5-dimethylphenyl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol
SMILESCc1ccc(C)c(C2=NC3(CCN(C(C)C)CC3)N[C@@H](c3cc(Cl)ccc3O)C2)c1
InChIInChI=1S/C25H32ClN3O/c1-16(2)29-11-9-25(10-12-29)27-22(20-13-17(3)5-6-18(20)4)15-23(28-25)21-14-19(26)7-8-24(21)30/h5-8,13-14,16,23,28,30H,9-12,15H2,1-4H3/t23-/m1/s1
InChIKeyYIHVBCSEDXGCAK-HSZRJFAPSA-N
MW426.00 g/mol
LogP5.39
Rot. Bonds3

About 4-chloro-2-[(2R)-4-(2,5-dimethylphenyl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol

4-chloro-2-[(2R)-4-(2,5-dimethylphenyl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol (PubChem CID 95113117) has the molecular formula C25H32ClN3O and a molecular weight of 426.00 g/mol. Its IUPAC name is 4-chloro-2-[(2R)-4-(2,5-dimethylphenyl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol.

Molecular Properties

Compound Name4-chloro-2-[(2R)-4-(2,5-dimethylphenyl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol
PubChem CID95113117
Molecular FormulaC25H32ClN3O
Molecular Weight426.00 g/mol
Exact Mass425.22
IUPAC Name4-chloro-2-[(2R)-4-(2,5-dimethylphenyl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol
SMILESCc1ccc(C)c(C2=NC3(CCN(C(C)C)CC3)N[C@@H](c3cc(Cl)ccc3O)C2)c1
InChIInChI=1S/C25H32ClN3O/c1-16(2)29-11-9-25(10-12-29)27-22(20-13-17(3)5-6-18(20)4)15-23(28-25)21-14-19(26)7-8-24(21)30/h5-8,13-14,16,23,28,30H,9-12,15H2,1-4H3/t23-/m1/s1
InChIKeyYIHVBCSEDXGCAK-HSZRJFAPSA-N
XLogP5.39
TPSA47.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.00
LogP ≤ 55.39
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

2-[(2R)-9-benzyl-4-(2,4-dimethylphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-4-chlorophenol
CID 95113111
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
2-[(2R)-2-(4-methoxyphenyl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-4-en-4-yl]phenol
CID 136844071
1-[(2R)-4-(1,3-benzodioxol-5-yl)-2-(5-chloro-2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone
CID 95113107
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-[(2R)-2-(3,4-dimethoxyphenyl)-9-methyl-1,5,9-triazaspiro[5.5]undec-4-en-4-yl]phenol
CID 136844087
ethyl (2R)-4-(5-chloro-2-hydroxyphenyl)-2-(4-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate
CID 136844077
4-chloro-2-[(5R)-3-(4-methylphenyl)-4,5-dihydro-1H-pyrazol-5-yl]phenol
CID 945002
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-methoxy-6-[(2S)-4-phenyl-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol
CID 96563819
1-[2,4-bis(2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone
CID 135573046

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(2R)-4-(2,5-dimethylphenyl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol?
The IUPAC name of 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) is 4-chloro-2-[(2R)-4-(2,5-dimethylphenyl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol.
What is the SMILES notation for 4-chloro-2-[(2R)-4-(2,5-dimethylphenyl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol?
The canonical SMILES for 4-chloro-2-[(2R)-4-(2,5-dimethylphenyl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol is Cc1ccc(C)c(C2=NC3(CCN(C(C)C)CC3)N[C@@H](c3cc(Cl)ccc3O)C2)c1.
What is the InChIKey of 4-chloro-2-[(2R)-4-(2,5-dimethylphenyl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol?
The InChIKey is YIHVBCSEDXGCAK-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H32ClN3O/c1-16(2)29-11-9-25(10-12-29)27-22(20-13-17(3)5-6-18(20)4)15-23(28-25)21-14-19(26)7-8-24(21)30/h5-8,13-14,16,23,28,30H,9-12,15H2,1-4H3/t23-/m1/s1.
What are the key properties of 4-chloro-2-[(2R)-4-(2,5-dimethylphenyl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol?
4-chloro-2-[(2R)-4-(2,5-dimethylphenyl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol has a molecular weight of 426.00 g/mol, XLogP of 5.39, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(2R)-4-(2,5-dimethylphenyl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol is sourced from PubChem (CID 95113117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).