(1R,5S)-6-(cyclobutylmethyl)-3-(1H-imidazol-5-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

C16H26N4 — CID 133125694

IUPAC(1R,5S)-6-(cyclobutylmethyl)-3-(1H-imidazol-5-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
SMILESc1ncc(CN2C[C@H]3CC[C@@H](C2)N(CC2CCC2)C3)[nH]1
InChIInChI=1S/C16H26N4/c1-2-13(3-1)8-20-9-14-4-5-16(20)11-19(7-14)10-15-6-17-12-18-15/h6,12-14,16H,1-5,7-11H2,(H,17,18)/t14-,16+/m1/s1
InChIKeyXWZNFUBAVWWDID-ZBFHGGJFSA-N
MW274.41 g/mol
LogP2.11
Rot. Bonds4

About (1R,5S)-6-(cyclobutylmethyl)-3-(1H-imidazol-5-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

(1R,5S)-6-(cyclobutylmethyl)-3-(1H-imidazol-5-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane (PubChem CID 133125694) has the molecular formula C16H26N4 and a molecular weight of 274.41 g/mol. Its IUPAC name is (1R,5S)-6-(cyclobutylmethyl)-3-(1H-imidazol-5-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane.

Molecular Properties

Compound Name(1R,5S)-6-(cyclobutylmethyl)-3-(1H-imidazol-5-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
PubChem CID133125694
Molecular FormulaC16H26N4
Molecular Weight274.41 g/mol
Exact Mass274.22
IUPAC Name(1R,5S)-6-(cyclobutylmethyl)-3-(1H-imidazol-5-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
SMILESc1ncc(CN2C[C@H]3CC[C@@H](C2)N(CC2CCC2)C3)[nH]1
InChIInChI=1S/C16H26N4/c1-2-13(3-1)8-20-9-14-4-5-16(20)11-19(7-14)10-15-6-17-12-18-15/h6,12-14,16H,1-5,7-11H2,(H,17,18)/t14-,16+/m1/s1
InChIKeyXWZNFUBAVWWDID-ZBFHGGJFSA-N
XLogP2.11
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,5S)-6-(cyclobutylmethyl)-3-(1H-imidazol-5-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane with MolForge

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Related Compounds

4-[[(1S,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]quinoline
CID 72852115
1,5-bis(1H-imidazol-5-ylmethyl)-1,5-diazocane
CID 71447015
5-[[(1S,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-2-methoxybenzoic acid
CID 70752373
(3S)-3-(imidazol-1-ylmethyl)-1-(1H-imidazol-5-ylmethyl)piperidine
CID 99962032
4-(fluoromethyl)-1-(1H-imidazol-5-ylmethyl)piperidine
CID 154760047
1-(1H-imidazol-5-ylmethyl)piperidine;dihydrochloride
CID 174338495
5-[[(1S,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-3-(trifluoromethyl)-1,2,4-oxadiazole
CID 70770891
1-(1H-imidazol-5-ylmethyl)-N-methylpiperidin-4-amine
CID 69118261
2-cyclobutyl-N-(1H-imidazol-5-ylmethyl)ethanamine
CID 115690231
(3S)-1-(cyclohexylmethyl)-N-(1H-imidazol-5-ylmethyl)piperidin-3-amine
CID 30726777
[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(5-ethyl-1H-pyrazol-3-yl)methanone
CID 70714039
2-cyclopentyl-N-[(3R,4S)-4-cyclopropyl-1-(1H-imidazol-5-ylmethyl)pyrrolidin-3-yl]acetamide;dihydrochloride
CID 154898440

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-6-(cyclobutylmethyl)-3-(1H-imidazol-5-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane?
The IUPAC name of (1R,5S)-6-(cyclobutylmethyl)-3-(1H-imidazol-5-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane (CID 133125694) is (1R,5S)-6-(cyclobutylmethyl)-3-(1H-imidazol-5-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane.
What is the SMILES notation for (1R,5S)-6-(cyclobutylmethyl)-3-(1H-imidazol-5-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane?
The canonical SMILES for (1R,5S)-6-(cyclobutylmethyl)-3-(1H-imidazol-5-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane is c1ncc(CN2C[C@H]3CC[C@@H](C2)N(CC2CCC2)C3)[nH]1.
What is the InChIKey of (1R,5S)-6-(cyclobutylmethyl)-3-(1H-imidazol-5-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane?
The InChIKey is XWZNFUBAVWWDID-ZBFHGGJFSA-N. The full InChI is InChI=1S/C16H26N4/c1-2-13(3-1)8-20-9-14-4-5-16(20)11-19(7-14)10-15-6-17-12-18-15/h6,12-14,16H,1-5,7-11H2,(H,17,18)/t14-,16+/m1/s1.
What are the key properties of (1R,5S)-6-(cyclobutylmethyl)-3-(1H-imidazol-5-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane?
(1R,5S)-6-(cyclobutylmethyl)-3-(1H-imidazol-5-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane has a molecular weight of 274.41 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-6-(cyclobutylmethyl)-3-(1H-imidazol-5-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane is sourced from PubChem (CID 133125694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).