cis-(1S,2S)-2-[[6-[5-[[5-(cyclopropylmethyl)tetrazol-2-yl]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid

C21H26N8O3 — CID 163282775

IUPACcis-(1S,2S)-2-[[6-[5-[[5-(cyclopropylmethyl)tetrazol-2-yl]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid
SMILESCc1nc(-c2nnn(C)c2Cn2nnc(CC3CC3)n2)ccc1OC[C@H]1CC[C@@H]1C(=O)O
InChIInChI=1S/C21H26N8O3/c1-12-18(32-11-14-5-6-15(14)21(30)31)8-7-16(22-12)20-17(28(2)26-24-20)10-29-25-19(23-27-29)9-13-3-4-13/h7-8,13-15H,3-6,9-11H2,1-2H3,(H,30,31)/t14-,15+/m1/s1
InChIKeyCNAMJIFGTIPNSH-CABCVRRESA-N
MW438.49 g/mol
LogP1.66
Rot. Bonds9

About cis-(1S,2S)-2-[[6-[5-[[5-(cyclopropylmethyl)tetrazol-2-yl]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid

cis-(1S,2S)-2-[[6-[5-[[5-(cyclopropylmethyl)tetrazol-2-yl]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid (PubChem CID 163282775) has the molecular formula C21H26N8O3 and a molecular weight of 438.49 g/mol. Its IUPAC name is cis-(1S,2S)-2-[[6-[5-[[5-(cyclopropylmethyl)tetrazol-2-yl]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2S)-2-[[6-[5-[[5-(cyclopropylmethyl)tetrazol-2-yl]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid
PubChem CID163282775
Molecular FormulaC21H26N8O3
Molecular Weight438.49 g/mol
Exact Mass438.21
IUPAC Namecis-(1S,2S)-2-[[6-[5-[[5-(cyclopropylmethyl)tetrazol-2-yl]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid
SMILESCc1nc(-c2nnn(C)c2Cn2nnc(CC3CC3)n2)ccc1OC[C@H]1CC[C@@H]1C(=O)O
InChIInChI=1S/C21H26N8O3/c1-12-18(32-11-14-5-6-15(14)21(30)31)8-7-16(22-12)20-17(28(2)26-24-20)10-29-25-19(23-27-29)9-13-3-4-13/h7-8,13-15H,3-6,9-11H2,1-2H3,(H,30,31)/t14-,15+/m1/s1
InChIKeyCNAMJIFGTIPNSH-CABCVRRESA-N
XLogP1.66
TPSA133.73 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

cis-(1R,2R)-2-[[2-methyl-6-[1-methyl-5-[2-(2-methylpropoxy)-2-oxoethyl]triazol-4-yl]-3-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid
CID 167597323
cis-(1R,2R)-2-[[6-[5-[(6-cyclopropylpyrimidin-4-yl)oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid
CID 155422939
cis-methyl (1R,2R)-2-[[6-[5-(azidomethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxymethyl]cyclobutane-1-carboxylate
CID 155423006
cis-methyl (1S,2S)-2-[[6-[5-(chloromethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylate
CID 175909941
3-[[2-methyl-6-[1-methyl-5-[[(4-propan-2-ylpyrimidin-2-yl)amino]methyl]triazol-4-yl]-3-pyridinyl]oxymethyl]cyclopentane-1-carboxylic acid
CID 175873745
trans-(1S,3S)-3-[[6-[5-[2-(cyclopropylmethoxy)-2-oxoethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 158580379
cis-methyl (1S,2S)-2-[[6-(5-formyl-1-methyltriazol-4-yl)-2-methyl-3-pyridinyl]oxymethyl]cyclobutane-1-carboxylate
CID 163282773
trans-(1S,3S)-3-[[6-[5-(bromomethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 138684979
3-[[6-[5-(aminomethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 138684876
methyl 2-[[2-methyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]oxymethyl]cyclobutane-1-carboxylate
CID 175234506
cis-(1S,2S)-2-[[2-methyl-6-[1-methyl-5-[[(2R)-pentan-2-yl]oxycarbonylamino]triazol-4-yl]-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylic acid
CID 175909939
trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[2-(2-methylpropyl)tetrazol-5-yl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 151287369

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-2-[[6-[5-[[5-(cyclopropylmethyl)tetrazol-2-yl]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid?
The IUPAC name of cis-(1S,2S)-2-[[6-[5-[[5-(cyclopropylmethyl)tetrazol-2-yl]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid (CID 163282775) is cis-(1S,2S)-2-[[6-[5-[[5-(cyclopropylmethyl)tetrazol-2-yl]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2S)-2-[[6-[5-[[5-(cyclopropylmethyl)tetrazol-2-yl]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2S)-2-[[6-[5-[[5-(cyclopropylmethyl)tetrazol-2-yl]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid is Cc1nc(-c2nnn(C)c2Cn2nnc(CC3CC3)n2)ccc1OC[C@H]1CC[C@@H]1C(=O)O.
What is the InChIKey of cis-(1S,2S)-2-[[6-[5-[[5-(cyclopropylmethyl)tetrazol-2-yl]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid?
The InChIKey is CNAMJIFGTIPNSH-CABCVRRESA-N. The full InChI is InChI=1S/C21H26N8O3/c1-12-18(32-11-14-5-6-15(14)21(30)31)8-7-16(22-12)20-17(28(2)26-24-20)10-29-25-19(23-27-29)9-13-3-4-13/h7-8,13-15H,3-6,9-11H2,1-2H3,(H,30,31)/t14-,15+/m1/s1.
What are the key properties of cis-(1S,2S)-2-[[6-[5-[[5-(cyclopropylmethyl)tetrazol-2-yl]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid?
cis-(1S,2S)-2-[[6-[5-[[5-(cyclopropylmethyl)tetrazol-2-yl]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid has a molecular weight of 438.49 g/mol, XLogP of 1.66, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-2-[[6-[5-[[5-(cyclopropylmethyl)tetrazol-2-yl]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxymethyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 163282775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).