1-bicyclo[2.1.0]pentanyl-[4-phenyl-4-(2H-tetrazol-5-yl)piperidin-1-yl]methanone

C18H21N5O — CID 167926049

IUPAC1-bicyclo[2.1.0]pentanyl-[4-phenyl-4-(2H-tetrazol-5-yl)piperidin-1-yl]methanone
SMILESO=C(N1CCC(c2ccccc2)(c2nn[nH]n2)CC1)C12CCC1C2
InChIInChI=1S/C18H21N5O/c24-16(18-7-6-14(18)12-18)23-10-8-17(9-11-23,15-19-21-22-20-15)13-4-2-1-3-5-13/h1-5,14H,6-12H2,(H,19,20,21,22)
InChIKeyDOCMYQARXFHQAJ-UHFFFAOYSA-N
MW323.40 g/mol
LogP1.91
Rot. Bonds3

About 1-bicyclo[2.1.0]pentanyl-[4-phenyl-4-(2H-tetrazol-5-yl)piperidin-1-yl]methanone

1-bicyclo[2.1.0]pentanyl-[4-phenyl-4-(2H-tetrazol-5-yl)piperidin-1-yl]methanone (PubChem CID 167926049) has the molecular formula C18H21N5O and a molecular weight of 323.40 g/mol. Its IUPAC name is 1-bicyclo[2.1.0]pentanyl-[4-phenyl-4-(2H-tetrazol-5-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name1-bicyclo[2.1.0]pentanyl-[4-phenyl-4-(2H-tetrazol-5-yl)piperidin-1-yl]methanone
PubChem CID167926049
Molecular FormulaC18H21N5O
Molecular Weight323.40 g/mol
Exact Mass323.17
IUPAC Name1-bicyclo[2.1.0]pentanyl-[4-phenyl-4-(2H-tetrazol-5-yl)piperidin-1-yl]methanone
SMILESO=C(N1CCC(c2ccccc2)(c2nn[nH]n2)CC1)C12CCC1C2
InChIInChI=1S/C18H21N5O/c24-16(18-7-6-14(18)12-18)23-10-8-17(9-11-23,15-19-21-22-20-15)13-4-2-1-3-5-13/h1-5,14H,6-12H2,(H,19,20,21,22)
InChIKeyDOCMYQARXFHQAJ-UHFFFAOYSA-N
XLogP1.91
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-bicyclo[2.1.0]pentanyl-[4-phenyl-4-(2H-tetrazol-5-yl)piperidin-1-yl]methanone?
The IUPAC name of 1-bicyclo[2.1.0]pentanyl-[4-phenyl-4-(2H-tetrazol-5-yl)piperidin-1-yl]methanone (CID 167926049) is 1-bicyclo[2.1.0]pentanyl-[4-phenyl-4-(2H-tetrazol-5-yl)piperidin-1-yl]methanone.
What is the SMILES notation for 1-bicyclo[2.1.0]pentanyl-[4-phenyl-4-(2H-tetrazol-5-yl)piperidin-1-yl]methanone?
The canonical SMILES for 1-bicyclo[2.1.0]pentanyl-[4-phenyl-4-(2H-tetrazol-5-yl)piperidin-1-yl]methanone is O=C(N1CCC(c2ccccc2)(c2nn[nH]n2)CC1)C12CCC1C2.
What is the InChIKey of 1-bicyclo[2.1.0]pentanyl-[4-phenyl-4-(2H-tetrazol-5-yl)piperidin-1-yl]methanone?
The InChIKey is DOCMYQARXFHQAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O/c24-16(18-7-6-14(18)12-18)23-10-8-17(9-11-23,15-19-21-22-20-15)13-4-2-1-3-5-13/h1-5,14H,6-12H2,(H,19,20,21,22).
What are the key properties of 1-bicyclo[2.1.0]pentanyl-[4-phenyl-4-(2H-tetrazol-5-yl)piperidin-1-yl]methanone?
1-bicyclo[2.1.0]pentanyl-[4-phenyl-4-(2H-tetrazol-5-yl)piperidin-1-yl]methanone has a molecular weight of 323.40 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bicyclo[2.1.0]pentanyl-[4-phenyl-4-(2H-tetrazol-5-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 167926049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).