1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[5-[4-(pyrrolidin-1-ylmethyl)phenyl]tetrazol-2-yl]ethanone

C21H30N6O — CID 1462964

IUPAC1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[5-[4-(pyrrolidin-1-ylmethyl)phenyl]tetrazol-2-yl]ethanone
SMILESC[C@H]1CCC[C@H](C)N1C(=O)Cn1nnc(-c2ccc(CN3CCCC3)cc2)n1
InChIInChI=1S/C21H30N6O/c1-16-6-5-7-17(2)27(16)20(28)15-26-23-21(22-24-26)19-10-8-18(9-11-19)14-25-12-3-4-13-25/h8-11,16-17H,3-7,12-15H2,1-2H3/t16-,17-/m0/s1
InChIKeyMFKHSNGJRWEHJI-IRXDYDNUSA-N
MW382.51 g/mol
LogP2.73
Rot. Bonds5

About 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[5-[4-(pyrrolidin-1-ylmethyl)phenyl]tetrazol-2-yl]ethanone

1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[5-[4-(pyrrolidin-1-ylmethyl)phenyl]tetrazol-2-yl]ethanone (PubChem CID 1462964) has the molecular formula C21H30N6O and a molecular weight of 382.51 g/mol. Its IUPAC name is 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[5-[4-(pyrrolidin-1-ylmethyl)phenyl]tetrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[5-[4-(pyrrolidin-1-ylmethyl)phenyl]tetrazol-2-yl]ethanone
PubChem CID1462964
Molecular FormulaC21H30N6O
Molecular Weight382.51 g/mol
Exact Mass382.25
IUPAC Name1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[5-[4-(pyrrolidin-1-ylmethyl)phenyl]tetrazol-2-yl]ethanone
SMILESC[C@H]1CCC[C@H](C)N1C(=O)Cn1nnc(-c2ccc(CN3CCCC3)cc2)n1
InChIInChI=1S/C21H30N6O/c1-16-6-5-7-17(2)27(16)20(28)15-26-23-21(22-24-26)19-10-8-18(9-11-19)14-25-12-3-4-13-25/h8-11,16-17H,3-7,12-15H2,1-2H3/t16-,17-/m0/s1
InChIKeyMFKHSNGJRWEHJI-IRXDYDNUSA-N
XLogP2.73
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 860876
2-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 860877
2-[5-(2-chlorophenyl)tetrazol-2-yl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 7350531
2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone
CID 7467499
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[5-[4-(2-methylpropoxy)phenyl]tetrazol-2-yl]ethanone
CID 1136535
N-cyclohexyl-2-[5-[4-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]tetrazol-2-yl]acetamide
CID 7411277
2-[5-[4-(piperidin-1-ylmethyl)phenyl]tetrazol-2-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 3280448
N-(2,3-dimethylphenyl)-2-[5-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]tetrazol-2-yl]acetamide
CID 1462998
N-(2,3-dimethylphenyl)-2-[5-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]tetrazol-2-yl]acetamide
CID 3737072
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone
CID 55411399
2-[5-(4-chlorophenyl)tetrazol-2-yl]-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone
CID 78835314
2-[5-(3-fluorophenyl)tetrazol-2-yl]-1-(2-methylpiperidin-1-yl)ethanone
CID 46806692

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[5-[4-(pyrrolidin-1-ylmethyl)phenyl]tetrazol-2-yl]ethanone?
The IUPAC name of 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[5-[4-(pyrrolidin-1-ylmethyl)phenyl]tetrazol-2-yl]ethanone (CID 1462964) is 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[5-[4-(pyrrolidin-1-ylmethyl)phenyl]tetrazol-2-yl]ethanone.
What is the SMILES notation for 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[5-[4-(pyrrolidin-1-ylmethyl)phenyl]tetrazol-2-yl]ethanone?
The canonical SMILES for 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[5-[4-(pyrrolidin-1-ylmethyl)phenyl]tetrazol-2-yl]ethanone is C[C@H]1CCC[C@H](C)N1C(=O)Cn1nnc(-c2ccc(CN3CCCC3)cc2)n1.
What is the InChIKey of 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[5-[4-(pyrrolidin-1-ylmethyl)phenyl]tetrazol-2-yl]ethanone?
The InChIKey is MFKHSNGJRWEHJI-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H30N6O/c1-16-6-5-7-17(2)27(16)20(28)15-26-23-21(22-24-26)19-10-8-18(9-11-19)14-25-12-3-4-13-25/h8-11,16-17H,3-7,12-15H2,1-2H3/t16-,17-/m0/s1.
What are the key properties of 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[5-[4-(pyrrolidin-1-ylmethyl)phenyl]tetrazol-2-yl]ethanone?
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[5-[4-(pyrrolidin-1-ylmethyl)phenyl]tetrazol-2-yl]ethanone has a molecular weight of 382.51 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[5-[4-(pyrrolidin-1-ylmethyl)phenyl]tetrazol-2-yl]ethanone is sourced from PubChem (CID 1462964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).