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

C22H26ClN3O2 — CID 53197689

IUPAC4-chloro-2-[4-(3-methoxyphenyl)-9-methyl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol
SMILESCOc1cccc(C2=NC3(CCN(C)CC3)NC(c3cc(Cl)ccc3O)C2)c1
InChIInChI=1S/C22H26ClN3O2/c1-26-10-8-22(9-11-26)24-19(15-4-3-5-17(12-15)28-2)14-20(25-22)18-13-16(23)6-7-21(18)27/h3-7,12-13,20,25,27H,8-11,14H2,1-2H3
InChIKeyBPPMQQBBBGHHOZ-UHFFFAOYSA-N
MW399.92 g/mol
LogP4.00
Rot. Bonds3

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

4-chloro-2-[4-(3-methoxyphenyl)-9-methyl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol (PubChem CID 53197689) has the molecular formula C22H26ClN3O2 and a molecular weight of 399.92 g/mol. Its IUPAC name is 4-chloro-2-[4-(3-methoxyphenyl)-9-methyl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol.

Molecular Properties

Compound Name4-chloro-2-[4-(3-methoxyphenyl)-9-methyl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol
PubChem CID53197689
Molecular FormulaC22H26ClN3O2
Molecular Weight399.92 g/mol
Exact Mass399.17
IUPAC Name4-chloro-2-[4-(3-methoxyphenyl)-9-methyl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol
SMILESCOc1cccc(C2=NC3(CCN(C)CC3)NC(c3cc(Cl)ccc3O)C2)c1
InChIInChI=1S/C22H26ClN3O2/c1-26-10-8-22(9-11-26)24-19(15-4-3-5-17(12-15)28-2)14-20(25-22)18-13-16(23)6-7-21(18)27/h3-7,12-13,20,25,27H,8-11,14H2,1-2H3
InChIKeyBPPMQQBBBGHHOZ-UHFFFAOYSA-N
XLogP4.00
TPSA57.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.92
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[4-(3-methoxyphenyl)-9-methyl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol?
The IUPAC name of 4-chloro-2-[4-(3-methoxyphenyl)-9-methyl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol (CID 53197689) is 4-chloro-2-[4-(3-methoxyphenyl)-9-methyl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol.
What is the SMILES notation for 4-chloro-2-[4-(3-methoxyphenyl)-9-methyl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol?
The canonical SMILES for 4-chloro-2-[4-(3-methoxyphenyl)-9-methyl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol is COc1cccc(C2=NC3(CCN(C)CC3)NC(c3cc(Cl)ccc3O)C2)c1.
What is the InChIKey of 4-chloro-2-[4-(3-methoxyphenyl)-9-methyl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol?
The InChIKey is BPPMQQBBBGHHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O2/c1-26-10-8-22(9-11-26)24-19(15-4-3-5-17(12-15)28-2)14-20(25-22)18-13-16(23)6-7-21(18)27/h3-7,12-13,20,25,27H,8-11,14H2,1-2H3.
What are the key properties of 4-chloro-2-[4-(3-methoxyphenyl)-9-methyl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol?
4-chloro-2-[4-(3-methoxyphenyl)-9-methyl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol has a molecular weight of 399.92 g/mol, XLogP of 4.00, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[4-(3-methoxyphenyl)-9-methyl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol is sourced from PubChem (CID 53197689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).