(1S,5R)-6-benzyl-3-[3-(5-methyltetrazol-1-yl)propyl]-3,6-diazabicyclo[3.2.2]nonane

C19H28N6 — CID 70759403

IUPAC(1S,5R)-6-benzyl-3-[3-(5-methyltetrazol-1-yl)propyl]-3,6-diazabicyclo[3.2.2]nonane
SMILESCc1nnnn1CCCN1C[C@@H]2CC[C@H](C1)N(Cc1ccccc1)C2
InChIInChI=1S/C19H28N6/c1-16-20-21-22-25(16)11-5-10-23-12-18-8-9-19(15-23)24(14-18)13-17-6-3-2-4-7-17/h2-4,6-7,18-19H,5,8-15H2,1H3/t18-,19+/m0/s1
InChIKeyYOIXTSMREIBWID-RBUKOAKNSA-N
MW340.47 g/mol
LogP1.97
Rot. Bonds6

About (1S,5R)-6-benzyl-3-[3-(5-methyltetrazol-1-yl)propyl]-3,6-diazabicyclo[3.2.2]nonane

(1S,5R)-6-benzyl-3-[3-(5-methyltetrazol-1-yl)propyl]-3,6-diazabicyclo[3.2.2]nonane (PubChem CID 70759403) has the molecular formula C19H28N6 and a molecular weight of 340.47 g/mol. Its IUPAC name is (1S,5R)-6-benzyl-3-[3-(5-methyltetrazol-1-yl)propyl]-3,6-diazabicyclo[3.2.2]nonane.

Molecular Properties

Compound Name(1S,5R)-6-benzyl-3-[3-(5-methyltetrazol-1-yl)propyl]-3,6-diazabicyclo[3.2.2]nonane
PubChem CID70759403
Molecular FormulaC19H28N6
Molecular Weight340.47 g/mol
Exact Mass340.24
IUPAC Name(1S,5R)-6-benzyl-3-[3-(5-methyltetrazol-1-yl)propyl]-3,6-diazabicyclo[3.2.2]nonane
SMILESCc1nnnn1CCCN1C[C@@H]2CC[C@H](C1)N(Cc1ccccc1)C2
InChIInChI=1S/C19H28N6/c1-16-20-21-22-25(16)11-5-10-23-12-18-8-9-19(15-23)24(14-18)13-17-6-3-2-4-7-17/h2-4,6-7,18-19H,5,8-15H2,1H3/t18-,19+/m0/s1
InChIKeyYOIXTSMREIBWID-RBUKOAKNSA-N
XLogP1.97
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(1R,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]butanamide
CID 133120937
2-(5-methyltetrazol-1-yl)-1-[(1R,5S)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
CID 133123832
6-benzyl-3-[(1,5-dimethylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 156603160
(1R,5S)-6-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane
CID 133136094
(1S,5R)-6-benzyl-3-[(1-methylimidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 70725089
(1S,5R)-6-benzyl-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 70740384
(1R,5S)-6-benzyl-3-[(4-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 133127610
(1R,5S)-6-benzyl-3-[(5-methylfuran-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 133138317
2-[[(1R,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-5-phenyl-1,3,4-oxadiazole
CID 133138226
5-[[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-3-methyl-1,2-oxazole
CID 72844794
(1S,5R)-6-benzyl-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
CID 70723250
(1S,5R)-3-benzyl-6-[(6-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 72866424

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-6-benzyl-3-[3-(5-methyltetrazol-1-yl)propyl]-3,6-diazabicyclo[3.2.2]nonane?
The IUPAC name of (1S,5R)-6-benzyl-3-[3-(5-methyltetrazol-1-yl)propyl]-3,6-diazabicyclo[3.2.2]nonane (CID 70759403) is (1S,5R)-6-benzyl-3-[3-(5-methyltetrazol-1-yl)propyl]-3,6-diazabicyclo[3.2.2]nonane.
What is the SMILES notation for (1S,5R)-6-benzyl-3-[3-(5-methyltetrazol-1-yl)propyl]-3,6-diazabicyclo[3.2.2]nonane?
The canonical SMILES for (1S,5R)-6-benzyl-3-[3-(5-methyltetrazol-1-yl)propyl]-3,6-diazabicyclo[3.2.2]nonane is Cc1nnnn1CCCN1C[C@@H]2CC[C@H](C1)N(Cc1ccccc1)C2.
What is the InChIKey of (1S,5R)-6-benzyl-3-[3-(5-methyltetrazol-1-yl)propyl]-3,6-diazabicyclo[3.2.2]nonane?
The InChIKey is YOIXTSMREIBWID-RBUKOAKNSA-N. The full InChI is InChI=1S/C19H28N6/c1-16-20-21-22-25(16)11-5-10-23-12-18-8-9-19(15-23)24(14-18)13-17-6-3-2-4-7-17/h2-4,6-7,18-19H,5,8-15H2,1H3/t18-,19+/m0/s1.
What are the key properties of (1S,5R)-6-benzyl-3-[3-(5-methyltetrazol-1-yl)propyl]-3,6-diazabicyclo[3.2.2]nonane?
(1S,5R)-6-benzyl-3-[3-(5-methyltetrazol-1-yl)propyl]-3,6-diazabicyclo[3.2.2]nonane has a molecular weight of 340.47 g/mol, XLogP of 1.97, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-6-benzyl-3-[3-(5-methyltetrazol-1-yl)propyl]-3,6-diazabicyclo[3.2.2]nonane is sourced from PubChem (CID 70759403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).