methyl 4-[[(2R)-2-[[4-(tetrazol-1-yl)phenyl]carbamoyl]piperidin-1-yl]methyl]benzoate

C22H24N6O3 — CID 25448202

IUPACmethyl 4-[[(2R)-2-[[4-(tetrazol-1-yl)phenyl]carbamoyl]piperidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCCC[C@@H]2C(=O)Nc2ccc(-n3cnnn3)cc2)cc1
InChIInChI=1S/C22H24N6O3/c1-31-22(30)17-7-5-16(6-8-17)14-27-13-3-2-4-20(27)21(29)24-18-9-11-19(12-10-18)28-15-23-25-26-28/h5-12,15,20H,2-4,13-14H2,1H3,(H,24,29)/t20-/m1/s1
InChIKeyHSLOOITWSHQKKL-HXUWFJFHSA-N
MW420.47 g/mol
LogP2.44
Rot. Bonds6

About methyl 4-[[(2R)-2-[[4-(tetrazol-1-yl)phenyl]carbamoyl]piperidin-1-yl]methyl]benzoate

methyl 4-[[(2R)-2-[[4-(tetrazol-1-yl)phenyl]carbamoyl]piperidin-1-yl]methyl]benzoate (PubChem CID 25448202) has the molecular formula C22H24N6O3 and a molecular weight of 420.47 g/mol. Its IUPAC name is methyl 4-[[(2R)-2-[[4-(tetrazol-1-yl)phenyl]carbamoyl]piperidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(2R)-2-[[4-(tetrazol-1-yl)phenyl]carbamoyl]piperidin-1-yl]methyl]benzoate
PubChem CID25448202
Molecular FormulaC22H24N6O3
Molecular Weight420.47 g/mol
Exact Mass420.19
IUPAC Namemethyl 4-[[(2R)-2-[[4-(tetrazol-1-yl)phenyl]carbamoyl]piperidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCCC[C@@H]2C(=O)Nc2ccc(-n3cnnn3)cc2)cc1
InChIInChI=1S/C22H24N6O3/c1-31-22(30)17-7-5-16(6-8-17)14-27-13-3-2-4-20(27)21(29)24-18-9-11-19(12-10-18)28-15-23-25-26-28/h5-12,15,20H,2-4,13-14H2,1H3,(H,24,29)/t20-/m1/s1
InChIKeyHSLOOITWSHQKKL-HXUWFJFHSA-N
XLogP2.44
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[(2R)-2-[[4-(tetrazol-1-yl)phenyl]carbamoyl]piperidin-1-yl]methyl]benzoate with MolForge

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Related Compounds

(2R)-1-[(4-methylphenyl)methyl]-N-[3-(tetrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
CID 26409028
1-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 65056433
1-[(3,5-difluorophenyl)methyl]-N-[3-(tetrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
CID 45246019
N-(4-acetamidophenyl)-1-[(3,4-dimethoxyphenyl)methyl]piperidine-2-carboxamide
CID 110194272
(2S)-N-(3,4-dimethoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]piperidine-2-carboxamide
CID 1129906
(2S)-1-[(3-methylsulfanylphenyl)methyl]-N-[3-(tetrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
CID 26405231
1-(2-methyl-1,3-thiazole-4-carbonyl)-N-[4-(tetrazol-1-yl)phenyl]piperidine-2-carboxamide
CID 72844072
N-(4-ethylphenyl)-4-(tetrazol-1-yl)benzamide
CID 7465186
N-(4-acetamidophenyl)-1-[[4-methoxy-3-(2-methylpropoxy)phenyl]methyl]piperidine-2-carboxamide
CID 110173562
1-[(2-methoxyphenyl)methyl]-N-(4-pyrazol-1-ylphenyl)piperidine-2-carboxamide
CID 45225109
(2R)-N-(3,4-dimethoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 1352742
1-benzyl-N-[4-(4-chloropyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
CID 45154166

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2R)-2-[[4-(tetrazol-1-yl)phenyl]carbamoyl]piperidin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[(2R)-2-[[4-(tetrazol-1-yl)phenyl]carbamoyl]piperidin-1-yl]methyl]benzoate (CID 25448202) is methyl 4-[[(2R)-2-[[4-(tetrazol-1-yl)phenyl]carbamoyl]piperidin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(2R)-2-[[4-(tetrazol-1-yl)phenyl]carbamoyl]piperidin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[(2R)-2-[[4-(tetrazol-1-yl)phenyl]carbamoyl]piperidin-1-yl]methyl]benzoate is COC(=O)c1ccc(CN2CCCC[C@@H]2C(=O)Nc2ccc(-n3cnnn3)cc2)cc1.
What is the InChIKey of methyl 4-[[(2R)-2-[[4-(tetrazol-1-yl)phenyl]carbamoyl]piperidin-1-yl]methyl]benzoate?
The InChIKey is HSLOOITWSHQKKL-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H24N6O3/c1-31-22(30)17-7-5-16(6-8-17)14-27-13-3-2-4-20(27)21(29)24-18-9-11-19(12-10-18)28-15-23-25-26-28/h5-12,15,20H,2-4,13-14H2,1H3,(H,24,29)/t20-/m1/s1.
What are the key properties of methyl 4-[[(2R)-2-[[4-(tetrazol-1-yl)phenyl]carbamoyl]piperidin-1-yl]methyl]benzoate?
methyl 4-[[(2R)-2-[[4-(tetrazol-1-yl)phenyl]carbamoyl]piperidin-1-yl]methyl]benzoate has a molecular weight of 420.47 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2R)-2-[[4-(tetrazol-1-yl)phenyl]carbamoyl]piperidin-1-yl]methyl]benzoate is sourced from PubChem (CID 25448202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).