1-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone

C21H28N6O — CID 72856646

IUPAC1-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone
SMILESO=C(Cc1ccc(-n2cnnn2)cc1)N1C[C@@H]2CC[C@H](C1)N(CC1CCC1)C2
InChIInChI=1S/C21H28N6O/c28-21(10-16-4-7-19(8-5-16)27-15-22-23-24-27)26-13-18-6-9-20(14-26)25(12-18)11-17-2-1-3-17/h4-5,7-8,15,17-18,20H,1-3,6,9-14H2/t18-,20-/m1/s1
InChIKeyCHCIKULWIPGHON-UYAOXDASSA-N
MW380.50 g/mol
LogP1.93
Rot. Bonds5

About 1-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone

1-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone (PubChem CID 72856646) has the molecular formula C21H28N6O and a molecular weight of 380.50 g/mol. Its IUPAC name is 1-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone
PubChem CID72856646
Molecular FormulaC21H28N6O
Molecular Weight380.50 g/mol
Exact Mass380.23
IUPAC Name1-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone
SMILESO=C(Cc1ccc(-n2cnnn2)cc1)N1C[C@@H]2CC[C@H](C1)N(CC1CCC1)C2
InChIInChI=1S/C21H28N6O/c28-21(10-16-4-7-19(8-5-16)27-15-22-23-24-27)26-13-18-6-9-20(14-26)25(12-18)11-17-2-1-3-17/h4-5,7-8,15,17-18,20H,1-3,6,9-14H2/t18-,20-/m1/s1
InChIKeyCHCIKULWIPGHON-UYAOXDASSA-N
XLogP1.93
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(4-fluorophenyl)ethanone
CID 70733475
1-[6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone
CID 86730459
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone
CID 120656068
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone
CID 111561769
1-[4-(aminomethyl)piperidin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone;hydrochloride
CID 119423814
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone;hydrochloride
CID 120656067
1-[8-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone
CID 57331370
1-[3-(cyclopropylmethoxy)piperidin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone
CID 136533491
[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(4-methylsulfonylphenyl)methanone
CID 72879576
2-(4-acetylphenoxy)-1-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
CID 133127908
N-[1-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperidin-3-yl]methanesulfonamide
CID 55679023
(2S)-1-[2-[4-(tetrazol-1-yl)phenyl]acetyl]pyrrolidine-2-carboxylic acid
CID 119366022

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone?
The IUPAC name of 1-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone (CID 72856646) is 1-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone.
What is the SMILES notation for 1-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone?
The canonical SMILES for 1-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone is O=C(Cc1ccc(-n2cnnn2)cc1)N1C[C@@H]2CC[C@H](C1)N(CC1CCC1)C2.
What is the InChIKey of 1-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone?
The InChIKey is CHCIKULWIPGHON-UYAOXDASSA-N. The full InChI is InChI=1S/C21H28N6O/c28-21(10-16-4-7-19(8-5-16)27-15-22-23-24-27)26-13-18-6-9-20(14-26)25(12-18)11-17-2-1-3-17/h4-5,7-8,15,17-18,20H,1-3,6,9-14H2/t18-,20-/m1/s1.
What are the key properties of 1-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone?
1-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone has a molecular weight of 380.50 g/mol, XLogP of 1.93, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone is sourced from PubChem (CID 72856646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).