2-[(2R)-4-(3,4-dimethoxyphenyl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-6-methoxyphenol

C26H35N3O4 — CID 95113199

IUPAC2-[(2R)-4-(3,4-dimethoxyphenyl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-6-methoxyphenol
SMILESCOc1ccc(C2=NC3(CCN(C(C)C)CC3)N[C@@H](c3cccc(OC)c3O)C2)cc1OC
InChIInChI=1S/C26H35N3O4/c1-17(2)29-13-11-26(12-14-29)27-20(18-9-10-22(31-3)24(15-18)33-5)16-21(28-26)19-7-6-8-23(32-4)25(19)30/h6-10,15,17,21,28,30H,11-14,16H2,1-5H3/t21-/m1/s1
InChIKeyKAMMXNQOUZOJNM-OAQYLSRUSA-N
MW453.58 g/mol
LogP4.14
Rot. Bonds6

About 2-[(2R)-4-(3,4-dimethoxyphenyl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-6-methoxyphenol

2-[(2R)-4-(3,4-dimethoxyphenyl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-6-methoxyphenol (PubChem CID 95113199) has the molecular formula C26H35N3O4 and a molecular weight of 453.58 g/mol. Its IUPAC name is 2-[(2R)-4-(3,4-dimethoxyphenyl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-6-methoxyphenol.

Molecular Properties

Compound Name2-[(2R)-4-(3,4-dimethoxyphenyl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-6-methoxyphenol
PubChem CID95113199
Molecular FormulaC26H35N3O4
Molecular Weight453.58 g/mol
Exact Mass453.26
IUPAC Name2-[(2R)-4-(3,4-dimethoxyphenyl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-6-methoxyphenol
SMILESCOc1ccc(C2=NC3(CCN(C(C)C)CC3)N[C@@H](c3cccc(OC)c3O)C2)cc1OC
InChIInChI=1S/C26H35N3O4/c1-17(2)29-13-11-26(12-14-29)27-20(18-9-10-22(31-3)24(15-18)33-5)16-21(28-26)19-7-6-8-23(32-4)25(19)30/h6-10,15,17,21,28,30H,11-14,16H2,1-5H3/t21-/m1/s1
InChIKeyKAMMXNQOUZOJNM-OAQYLSRUSA-N
XLogP4.14
TPSA75.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-6-[(2S)-4-phenyl-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol
CID 96563819
ethyl 4-(3,4-dimethylphenyl)-2-(2-hydroxy-3-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate
CID 53197755
1-[(2S)-4-(4-chlorophenyl)-2-(2-hydroxy-3-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone
CID 95113174
2-ethoxy-6-[(2S)-4-(4-methoxyphenyl)-9-methyl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol
CID 95113256
ethyl 4-(4-fluorophenyl)-2-(2-hydroxy-3-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate
CID 53197732
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
ethyl (2R)-4-(4-ethoxyphenyl)-2-(2-hydroxy-3-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate
CID 95113207
2-ethoxy-6-[(2R)-9-methyl-4-(4-methylphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol
CID 95113233
2-ethoxy-6-[(2S)-4-(4-ethoxyphenyl)-9-methyl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol
CID 95113264
2-[(2S)-4-(4-bromophenyl)-9-methyl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-6-ethoxyphenol
CID 95113254
2-[(2R)-2-(4-methoxyphenyl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-4-en-4-yl]phenol
CID 136844071
ethyl (2S)-4-(3,4-dimethylphenyl)-2-(2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate
CID 95113054

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-4-(3,4-dimethoxyphenyl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-6-methoxyphenol?
The IUPAC name of 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) is 2-[(2R)-4-(3,4-dimethoxyphenyl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-6-methoxyphenol.
What is the SMILES notation for 2-[(2R)-4-(3,4-dimethoxyphenyl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-6-methoxyphenol?
The canonical SMILES for 2-[(2R)-4-(3,4-dimethoxyphenyl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-6-methoxyphenol is COc1ccc(C2=NC3(CCN(C(C)C)CC3)N[C@@H](c3cccc(OC)c3O)C2)cc1OC.
What is the InChIKey of 2-[(2R)-4-(3,4-dimethoxyphenyl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-6-methoxyphenol?
The InChIKey is KAMMXNQOUZOJNM-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H35N3O4/c1-17(2)29-13-11-26(12-14-29)27-20(18-9-10-22(31-3)24(15-18)33-5)16-21(28-26)19-7-6-8-23(32-4)25(19)30/h6-10,15,17,21,28,30H,11-14,16H2,1-5H3/t21-/m1/s1.
What are the key properties of 2-[(2R)-4-(3,4-dimethoxyphenyl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-6-methoxyphenol?
2-[(2R)-4-(3,4-dimethoxyphenyl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-6-methoxyphenol has a molecular weight of 453.58 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-4-(3,4-dimethoxyphenyl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-6-methoxyphenol is sourced from PubChem (CID 95113199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).