methyl 4-[[3-[[3-(tetrazol-1-yl)phenyl]carbamoyl]piperidin-1-yl]methyl]benzoate

C22H24N6O3 — CID 24791175

IUPACmethyl 4-[[3-[[3-(tetrazol-1-yl)phenyl]carbamoyl]piperidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCCC(C(=O)Nc3cccc(-n4cnnn4)c3)C2)cc1
InChIInChI=1S/C22H24N6O3/c1-31-22(30)17-9-7-16(8-10-17)13-27-11-3-4-18(14-27)21(29)24-19-5-2-6-20(12-19)28-15-23-25-26-28/h2,5-10,12,15,18H,3-4,11,13-14H2,1H3,(H,24,29)
InChIKeyDCWSRBKAKFWBBE-UHFFFAOYSA-N
MW420.47 g/mol
LogP2.30
Rot. Bonds6

About methyl 4-[[3-[[3-(tetrazol-1-yl)phenyl]carbamoyl]piperidin-1-yl]methyl]benzoate

methyl 4-[[3-[[3-(tetrazol-1-yl)phenyl]carbamoyl]piperidin-1-yl]methyl]benzoate (PubChem CID 24791175) has the molecular formula C22H24N6O3 and a molecular weight of 420.47 g/mol. Its IUPAC name is methyl 4-[[3-[[3-(tetrazol-1-yl)phenyl]carbamoyl]piperidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-[[3-(tetrazol-1-yl)phenyl]carbamoyl]piperidin-1-yl]methyl]benzoate
PubChem CID24791175
Molecular FormulaC22H24N6O3
Molecular Weight420.47 g/mol
Exact Mass420.19
IUPAC Namemethyl 4-[[3-[[3-(tetrazol-1-yl)phenyl]carbamoyl]piperidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCCC(C(=O)Nc3cccc(-n4cnnn4)c3)C2)cc1
InChIInChI=1S/C22H24N6O3/c1-31-22(30)17-9-7-16(8-10-17)13-27-11-3-4-18(14-27)21(29)24-19-5-2-6-20(12-19)28-15-23-25-26-28/h2,5-10,12,15,18H,3-4,11,13-14H2,1H3,(H,24,29)
InChIKeyDCWSRBKAKFWBBE-UHFFFAOYSA-N
XLogP2.30
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 ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-[[3-(tetrazol-1-yl)phenyl]carbamoyl]piperidin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[3-[[3-(tetrazol-1-yl)phenyl]carbamoyl]piperidin-1-yl]methyl]benzoate (CID 24791175) is methyl 4-[[3-[[3-(tetrazol-1-yl)phenyl]carbamoyl]piperidin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[3-[[3-(tetrazol-1-yl)phenyl]carbamoyl]piperidin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[3-[[3-(tetrazol-1-yl)phenyl]carbamoyl]piperidin-1-yl]methyl]benzoate is COC(=O)c1ccc(CN2CCCC(C(=O)Nc3cccc(-n4cnnn4)c3)C2)cc1.
What is the InChIKey of methyl 4-[[3-[[3-(tetrazol-1-yl)phenyl]carbamoyl]piperidin-1-yl]methyl]benzoate?
The InChIKey is DCWSRBKAKFWBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O3/c1-31-22(30)17-9-7-16(8-10-17)13-27-11-3-4-18(14-27)21(29)24-19-5-2-6-20(12-19)28-15-23-25-26-28/h2,5-10,12,15,18H,3-4,11,13-14H2,1H3,(H,24,29).
What are the key properties of methyl 4-[[3-[[3-(tetrazol-1-yl)phenyl]carbamoyl]piperidin-1-yl]methyl]benzoate?
methyl 4-[[3-[[3-(tetrazol-1-yl)phenyl]carbamoyl]piperidin-1-yl]methyl]benzoate has a molecular weight of 420.47 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-[[3-(tetrazol-1-yl)phenyl]carbamoyl]piperidin-1-yl]methyl]benzoate is sourced from PubChem (CID 24791175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).