2-[(R)-(2,5-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium

C24H32N5O2+ — CID 7382999

IUPAC2-[(R)-(2,5-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
SMILESCCC(C)(C)n1nnnc1[C@@H](c1cc(OC)ccc1OC)[NH+]1CCc2ccccc2C1
InChIInChI=1S/C24H31N5O2/c1-6-24(2,3)29-23(25-26-27-29)22(20-15-19(30-4)11-12-21(20)31-5)28-14-13-17-9-7-8-10-18(17)16-28/h7-12,15,22H,6,13-14,16H2,1-5H3/p+1/t22-/m1/s1
InChIKeyARUQALIOJGCMAV-JOCHJYFZSA-O
MW422.55 g/mol
LogP2.57
Rot. Bonds7

About 2-[(R)-(2,5-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium

2-[(R)-(2,5-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium (PubChem CID 7382999) has the molecular formula C24H32N5O2+ and a molecular weight of 422.55 g/mol. Its IUPAC name is 2-[(R)-(2,5-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium.

Molecular Properties

Compound Name2-[(R)-(2,5-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
PubChem CID7382999
Molecular FormulaC24H32N5O2+
Molecular Weight422.55 g/mol
Exact Mass422.26
IUPAC Name2-[(R)-(2,5-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
SMILESCCC(C)(C)n1nnnc1[C@@H](c1cc(OC)ccc1OC)[NH+]1CCc2ccccc2C1
InChIInChI=1S/C24H31N5O2/c1-6-24(2,3)29-23(25-26-27-29)22(20-15-19(30-4)11-12-21(20)31-5)28-14-13-17-9-7-8-10-18(17)16-28/h7-12,15,22H,6,13-14,16H2,1-5H3/p+1/t22-/m1/s1
InChIKeyARUQALIOJGCMAV-JOCHJYFZSA-O
XLogP2.57
TPSA66.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(R)-(2,5-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium with MolForge

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Launch Full Analysis

Related Compounds

2-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-thiophen-2-ylmethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 6985683
2-[(R)-(4-chlorophenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 7383012
4-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]phenol
CID 6985812
4-[(R)-(2-methoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]thiomorpholin-4-ium
CID 7205256
1-[(2,5-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-methylpiperidine
CID 3201612
1-[(R)-(3,4-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]azepan-1-ium
CID 7436614
1-[(S)-(3,4-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]azepan-1-ium
CID 7436615
2-[(R)-(3,4-dimethoxyphenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 7382983
1-[(R)-(3,4-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-methylpiperazine-1,4-diium
CID 7383103
1-[(S)-(4-methoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-phenylpiperazine-1,4-diium
CID 7388037
1-(3-methoxyphenyl)-4-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-phenylmethyl]piperazin-4-ium
CID 7384313
1-[(R)-(4-methoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-methylpiperazine-1,4-diium
CID 7383077

Frequently Asked Questions

What is the IUPAC name of 2-[(R)-(2,5-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium?
The IUPAC name of 2-[(R)-(2,5-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium (CID 7382999) is 2-[(R)-(2,5-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium.
What is the SMILES notation for 2-[(R)-(2,5-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium?
The canonical SMILES for 2-[(R)-(2,5-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium is CCC(C)(C)n1nnnc1[C@@H](c1cc(OC)ccc1OC)[NH+]1CCc2ccccc2C1.
What is the InChIKey of 2-[(R)-(2,5-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium?
The InChIKey is ARUQALIOJGCMAV-JOCHJYFZSA-O. The full InChI is InChI=1S/C24H31N5O2/c1-6-24(2,3)29-23(25-26-27-29)22(20-15-19(30-4)11-12-21(20)31-5)28-14-13-17-9-7-8-10-18(17)16-28/h7-12,15,22H,6,13-14,16H2,1-5H3/p+1/t22-/m1/s1.
What are the key properties of 2-[(R)-(2,5-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium?
2-[(R)-(2,5-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium has a molecular weight of 422.55 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(R)-(2,5-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium is sourced from PubChem (CID 7382999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).