4-[(R)-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-(1-benzyltetrazol-5-yl)methyl]morpholin-4-ium

C26H29N6O3+ — CID 6986164

IUPAC4-[(R)-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-(1-benzyltetrazol-5-yl)methyl]morpholin-4-ium
SMILESCc1cc([C@H](c2nnnn2Cc2ccccc2)[NH+]2CCOCC2)c(C)n1-c1ccc2c(c1)OCO2
InChIInChI=1S/C26H28N6O3/c1-18-14-22(19(2)32(18)21-8-9-23-24(15-21)35-17-34-23)25(30-10-12-33-13-11-30)26-27-28-29-31(26)16-20-6-4-3-5-7-20/h3-9,14-15,25H,10-13,16-17H2,1-2H3/p+1/t25-/m1/s1
InChIKeyCGBHIWZGKPBSGH-RUZDIDTESA-O
MW473.56 g/mol
LogP1.86
Rot. Bonds6

About 4-[(R)-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-(1-benzyltetrazol-5-yl)methyl]morpholin-4-ium

4-[(R)-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-(1-benzyltetrazol-5-yl)methyl]morpholin-4-ium (PubChem CID 6986164) has the molecular formula C26H29N6O3+ and a molecular weight of 473.56 g/mol. Its IUPAC name is 4-[(R)-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-(1-benzyltetrazol-5-yl)methyl]morpholin-4-ium.

Molecular Properties

Compound Name4-[(R)-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-(1-benzyltetrazol-5-yl)methyl]morpholin-4-ium
PubChem CID6986164
Molecular FormulaC26H29N6O3+
Molecular Weight473.56 g/mol
Exact Mass473.23
IUPAC Name4-[(R)-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-(1-benzyltetrazol-5-yl)methyl]morpholin-4-ium
SMILESCc1cc([C@H](c2nnnn2Cc2ccccc2)[NH+]2CCOCC2)c(C)n1-c1ccc2c(c1)OCO2
InChIInChI=1S/C26H28N6O3/c1-18-14-22(19(2)32(18)21-8-9-23-24(15-21)35-17-34-23)25(30-10-12-33-13-11-30)26-27-28-29-31(26)16-20-6-4-3-5-7-20/h3-9,14-15,25H,10-13,16-17H2,1-2H3/p+1/t25-/m1/s1
InChIKeyCGBHIWZGKPBSGH-RUZDIDTESA-O
XLogP1.86
TPSA80.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.56
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

4-[(R)-(1-benzyltetrazol-5-yl)-pyridin-2-ylmethyl]morpholin-4-ium
CID 6985836
1-[(R)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(2-fluorophenyl)methyl]-4-ethylpiperazine-1,4-diium
CID 6986154
4-[(S)-(1-benzyltetrazol-5-yl)-thiophen-2-ylmethyl]morpholin-4-ium
CID 7140876
1-[(R)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(4-methylphenyl)methyl]-4-ethylpiperazine-1,4-diium
CID 7397015
1-[(1R)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]butyl]-4-phenylpiperazine-1,4-diium
CID 7389494
3-[(S)-(1-benzyltetrazol-5-yl)-pyrrolidin-1-ium-1-ylmethyl]-6,7-dimethyl-1H-quinolin-2-one
CID 6970889
1-(1,3-benzodioxol-5-ylmethyl)-4-[(1-benzyltetrazol-5-yl)-(4-methylphenyl)methyl]piperazine
CID 3209689
1-[(S)-(1-benzyltetrazol-5-yl)-(4-methylphenyl)methyl]-4-methylpiperidin-1-ium
CID 6985792
3-[(S)-(1-benzyltetrazol-5-yl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-8-methyl-1H-quinolin-2-one
CID 6970488
1-[(S)-(1-benzyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-methylpiperazine-1,4-diium
CID 7383091
1-[(R)-(1-benzyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-methylpiperazine-1,4-diium
CID 7396462
1-[(1S)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]propyl]-4-(4-methoxyphenyl)piperazin-1-ium
CID 6986145

Frequently Asked Questions

What is the IUPAC name of 4-[(R)-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-(1-benzyltetrazol-5-yl)methyl]morpholin-4-ium?
The IUPAC name of 4-[(R)-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-(1-benzyltetrazol-5-yl)methyl]morpholin-4-ium (CID 6986164) is 4-[(R)-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-(1-benzyltetrazol-5-yl)methyl]morpholin-4-ium.
What is the SMILES notation for 4-[(R)-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-(1-benzyltetrazol-5-yl)methyl]morpholin-4-ium?
The canonical SMILES for 4-[(R)-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-(1-benzyltetrazol-5-yl)methyl]morpholin-4-ium is Cc1cc([C@H](c2nnnn2Cc2ccccc2)[NH+]2CCOCC2)c(C)n1-c1ccc2c(c1)OCO2.
What is the InChIKey of 4-[(R)-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-(1-benzyltetrazol-5-yl)methyl]morpholin-4-ium?
The InChIKey is CGBHIWZGKPBSGH-RUZDIDTESA-O. The full InChI is InChI=1S/C26H28N6O3/c1-18-14-22(19(2)32(18)21-8-9-23-24(15-21)35-17-34-23)25(30-10-12-33-13-11-30)26-27-28-29-31(26)16-20-6-4-3-5-7-20/h3-9,14-15,25H,10-13,16-17H2,1-2H3/p+1/t25-/m1/s1.
What are the key properties of 4-[(R)-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-(1-benzyltetrazol-5-yl)methyl]morpholin-4-ium?
4-[(R)-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-(1-benzyltetrazol-5-yl)methyl]morpholin-4-ium has a molecular weight of 473.56 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(R)-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-(1-benzyltetrazol-5-yl)methyl]morpholin-4-ium is sourced from PubChem (CID 6986164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).