4-chloro-2-[(2R)-2-(3,4-dimethoxyphenyl)-9-methyl-1,5,9-triazaspiro[5.5]undec-4-en-4-yl]phenol

C23H28ClN3O3 — CID 136844087

IUPAC4-chloro-2-[(2R)-2-(3,4-dimethoxyphenyl)-9-methyl-1,5,9-triazaspiro[5.5]undec-4-en-4-yl]phenol
SMILESCOc1ccc([C@H]2CC(c3cc(Cl)ccc3O)=NC3(CCN(C)CC3)N2)cc1OC
InChIInChI=1S/C23H28ClN3O3/c1-27-10-8-23(9-11-27)25-18(15-4-7-21(29-2)22(12-15)30-3)14-19(26-23)17-13-16(24)5-6-20(17)28/h4-7,12-13,18,25,28H,8-11,14H2,1-3H3/t18-/m1/s1
InChIKeyRETABJDKAPIOHC-GOSISDBHSA-N
MW429.95 g/mol
LogP4.01
Rot. Bonds4

About 4-chloro-2-[(2R)-2-(3,4-dimethoxyphenyl)-9-methyl-1,5,9-triazaspiro[5.5]undec-4-en-4-yl]phenol

4-chloro-2-[(2R)-2-(3,4-dimethoxyphenyl)-9-methyl-1,5,9-triazaspiro[5.5]undec-4-en-4-yl]phenol (PubChem CID 136844087) has the molecular formula C23H28ClN3O3 and a molecular weight of 429.95 g/mol. Its IUPAC name is 4-chloro-2-[(2R)-2-(3,4-dimethoxyphenyl)-9-methyl-1,5,9-triazaspiro[5.5]undec-4-en-4-yl]phenol.

Molecular Properties

Compound Name4-chloro-2-[(2R)-2-(3,4-dimethoxyphenyl)-9-methyl-1,5,9-triazaspiro[5.5]undec-4-en-4-yl]phenol
PubChem CID136844087
Molecular FormulaC23H28ClN3O3
Molecular Weight429.95 g/mol
Exact Mass429.18
IUPAC Name4-chloro-2-[(2R)-2-(3,4-dimethoxyphenyl)-9-methyl-1,5,9-triazaspiro[5.5]undec-4-en-4-yl]phenol
SMILESCOc1ccc([C@H]2CC(c3cc(Cl)ccc3O)=NC3(CCN(C)CC3)N2)cc1OC
InChIInChI=1S/C23H28ClN3O3/c1-27-10-8-23(9-11-27)25-18(15-4-7-21(29-2)22(12-15)30-3)14-19(26-23)17-13-16(24)5-6-20(17)28/h4-7,12-13,18,25,28H,8-11,14H2,1-3H3/t18-/m1/s1
InChIKeyRETABJDKAPIOHC-GOSISDBHSA-N
XLogP4.01
TPSA66.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.95
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(2R)-2-(3,4-dimethoxyphenyl)-9-methyl-1,5,9-triazaspiro[5.5]undec-4-en-4-yl]phenol?
The IUPAC name of 4-chloro-2-[(2R)-2-(3,4-dimethoxyphenyl)-9-methyl-1,5,9-triazaspiro[5.5]undec-4-en-4-yl]phenol (CID 136844087) is 4-chloro-2-[(2R)-2-(3,4-dimethoxyphenyl)-9-methyl-1,5,9-triazaspiro[5.5]undec-4-en-4-yl]phenol.
What is the SMILES notation for 4-chloro-2-[(2R)-2-(3,4-dimethoxyphenyl)-9-methyl-1,5,9-triazaspiro[5.5]undec-4-en-4-yl]phenol?
The canonical SMILES for 4-chloro-2-[(2R)-2-(3,4-dimethoxyphenyl)-9-methyl-1,5,9-triazaspiro[5.5]undec-4-en-4-yl]phenol is COc1ccc([C@H]2CC(c3cc(Cl)ccc3O)=NC3(CCN(C)CC3)N2)cc1OC.
What is the InChIKey of 4-chloro-2-[(2R)-2-(3,4-dimethoxyphenyl)-9-methyl-1,5,9-triazaspiro[5.5]undec-4-en-4-yl]phenol?
The InChIKey is RETABJDKAPIOHC-GOSISDBHSA-N. The full InChI is InChI=1S/C23H28ClN3O3/c1-27-10-8-23(9-11-27)25-18(15-4-7-21(29-2)22(12-15)30-3)14-19(26-23)17-13-16(24)5-6-20(17)28/h4-7,12-13,18,25,28H,8-11,14H2,1-3H3/t18-/m1/s1.
What are the key properties of 4-chloro-2-[(2R)-2-(3,4-dimethoxyphenyl)-9-methyl-1,5,9-triazaspiro[5.5]undec-4-en-4-yl]phenol?
4-chloro-2-[(2R)-2-(3,4-dimethoxyphenyl)-9-methyl-1,5,9-triazaspiro[5.5]undec-4-en-4-yl]phenol has a molecular weight of 429.95 g/mol, XLogP of 4.01, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(2R)-2-(3,4-dimethoxyphenyl)-9-methyl-1,5,9-triazaspiro[5.5]undec-4-en-4-yl]phenol is sourced from PubChem (CID 136844087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).