2-methoxy-4-[(R)-[1-(2-methoxyethyl)tetrazol-5-yl]-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]phenol

C21H26N5O3+ — CID 7227021

IUPAC2-methoxy-4-[(R)-[1-(2-methoxyethyl)tetrazol-5-yl]-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]phenol
SMILESCOCCn1nnnc1[C@@H](c1ccc(O)c(OC)c1)[NH+]1CCc2ccccc2C1
InChIInChI=1S/C21H25N5O3/c1-28-12-11-26-21(22-23-24-26)20(16-7-8-18(27)19(13-16)29-2)25-10-9-15-5-3-4-6-17(15)14-25/h3-8,13,20,27H,9-12,14H2,1-2H3/p+1/t20-/m1/s1
InChIKeyWZLUAEIXQLABNE-HXUWFJFHSA-O
MW396.47 g/mol
LogP0.76
Rot. Bonds7

About 2-methoxy-4-[(R)-[1-(2-methoxyethyl)tetrazol-5-yl]-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]phenol

2-methoxy-4-[(R)-[1-(2-methoxyethyl)tetrazol-5-yl]-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]phenol (PubChem CID 7227021) has the molecular formula C21H26N5O3+ and a molecular weight of 396.47 g/mol. Its IUPAC name is 2-methoxy-4-[(R)-[1-(2-methoxyethyl)tetrazol-5-yl]-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]phenol.

Molecular Properties

Compound Name2-methoxy-4-[(R)-[1-(2-methoxyethyl)tetrazol-5-yl]-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]phenol
PubChem CID7227021
Molecular FormulaC21H26N5O3+
Molecular Weight396.47 g/mol
Exact Mass396.20
IUPAC Name2-methoxy-4-[(R)-[1-(2-methoxyethyl)tetrazol-5-yl]-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]phenol
SMILESCOCCn1nnnc1[C@@H](c1ccc(O)c(OC)c1)[NH+]1CCc2ccccc2C1
InChIInChI=1S/C21H25N5O3/c1-28-12-11-26-21(22-23-24-26)20(16-7-8-18(27)19(13-16)29-2)25-10-9-15-5-3-4-6-17(15)14-25/h3-8,13,20,27H,9-12,14H2,1-2H3/p+1/t20-/m1/s1
InChIKeyWZLUAEIXQLABNE-HXUWFJFHSA-O
XLogP0.76
TPSA86.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(R)-(3,4-dimethoxyphenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 7382983
2-[(S)-(1-cyclopentyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 7382981
2-[(R)-(4-methylphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 7383032
4-[3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-2-methoxyphenol
CID 3201686
2-[(S)-(1-benzyltetrazol-5-yl)-phenylmethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 7382947
4-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-2-methoxyphenol;hydrochloride
CID 171668083
4-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]phenol
CID 6985812
1-[(R)-[1-(2-methoxyethyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]piperidin-1-ium-4-carboxamide
CID 7391655
1-[(R)-[1-(2-methoxyethyl)tetrazol-5-yl]-phenylmethyl]piperidin-1-ium-4-carboxamide
CID 7391555
1-cyclopentyl-4-[(R)-[1-(2-methoxyethyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]piperazine-1,4-diium
CID 7391651
1-[(R)-[1-(2-methoxyethyl)tetrazol-5-yl]-phenylmethyl]-4-(3-methoxyphenyl)piperazin-1-ium
CID 7388353
1-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-phenylmethyl]-4-(4-methoxyphenyl)piperazin-1-ium
CID 7388386

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[(R)-[1-(2-methoxyethyl)tetrazol-5-yl]-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]phenol?
The IUPAC name of 2-methoxy-4-[(R)-[1-(2-methoxyethyl)tetrazol-5-yl]-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]phenol (CID 7227021) is 2-methoxy-4-[(R)-[1-(2-methoxyethyl)tetrazol-5-yl]-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]phenol.
What is the SMILES notation for 2-methoxy-4-[(R)-[1-(2-methoxyethyl)tetrazol-5-yl]-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]phenol?
The canonical SMILES for 2-methoxy-4-[(R)-[1-(2-methoxyethyl)tetrazol-5-yl]-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]phenol is COCCn1nnnc1[C@@H](c1ccc(O)c(OC)c1)[NH+]1CCc2ccccc2C1.
What is the InChIKey of 2-methoxy-4-[(R)-[1-(2-methoxyethyl)tetrazol-5-yl]-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]phenol?
The InChIKey is WZLUAEIXQLABNE-HXUWFJFHSA-O. The full InChI is InChI=1S/C21H25N5O3/c1-28-12-11-26-21(22-23-24-26)20(16-7-8-18(27)19(13-16)29-2)25-10-9-15-5-3-4-6-17(15)14-25/h3-8,13,20,27H,9-12,14H2,1-2H3/p+1/t20-/m1/s1.
What are the key properties of 2-methoxy-4-[(R)-[1-(2-methoxyethyl)tetrazol-5-yl]-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]phenol?
2-methoxy-4-[(R)-[1-(2-methoxyethyl)tetrazol-5-yl]-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]phenol has a molecular weight of 396.47 g/mol, XLogP of 0.76, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[(R)-[1-(2-methoxyethyl)tetrazol-5-yl]-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]phenol is sourced from PubChem (CID 7227021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).