(1S,5R)-6-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-benzyl-3,6-diazabicyclo[3.2.2]nonane;dihydrochloride

C20H31Cl2N3 — CID 154900726

IUPAC(1S,5R)-6-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-benzyl-3,6-diazabicyclo[3.2.2]nonane;dihydrochloride
SMILESCl.Cl.c1ccc(CN2C[C@@H]3CC[C@H](C2)N(CC2[C@H]4CNC[C@@H]24)C3)cc1
InChIInChI=1S/C20H29N3.2ClH/c1-2-4-15(5-3-1)10-22-11-16-6-7-17(13-22)23(12-16)14-20-18-8-21-9-19(18)20;;/h1-5,16-21H,6-14H2;2*1H/t16-,17+,18-,19+,20?;;/m0../s1
InChIKeyWRSODRHFHFPEGS-QSJPKKSMSA-N
MW384.40 g/mol
LogP2.89
Rot. Bonds4

About (1S,5R)-6-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-benzyl-3,6-diazabicyclo[3.2.2]nonane;dihydrochloride

(1S,5R)-6-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-benzyl-3,6-diazabicyclo[3.2.2]nonane;dihydrochloride (PubChem CID 154900726) has the molecular formula C20H31Cl2N3 and a molecular weight of 384.40 g/mol. Its IUPAC name is (1S,5R)-6-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-benzyl-3,6-diazabicyclo[3.2.2]nonane;dihydrochloride.

Molecular Properties

Compound Name(1S,5R)-6-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-benzyl-3,6-diazabicyclo[3.2.2]nonane;dihydrochloride
PubChem CID154900726
Molecular FormulaC20H31Cl2N3
Molecular Weight384.40 g/mol
Exact Mass383.19
IUPAC Name(1S,5R)-6-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-benzyl-3,6-diazabicyclo[3.2.2]nonane;dihydrochloride
SMILESCl.Cl.c1ccc(CN2C[C@@H]3CC[C@H](C2)N(CC2[C@H]4CNC[C@@H]24)C3)cc1
InChIInChI=1S/C20H29N3.2ClH/c1-2-4-15(5-3-1)10-22-11-16-6-7-17(13-22)23(12-16)14-20-18-8-21-9-19(18)20;;/h1-5,16-21H,6-14H2;2*1H/t16-,17+,18-,19+,20?;;/m0../s1
InChIKeyWRSODRHFHFPEGS-QSJPKKSMSA-N
XLogP2.89
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,5R)-6-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-benzyl-3,6-diazabicyclo[3.2.2]nonane;dihydrochloride with MolForge

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Related Compounds

4-[[6-(3-azabicyclo[3.1.0]hexan-6-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-3,5-dimethyl-1,2-oxazole
CID 156606892
(1S,5R)-6-benzyl-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
CID 70723250
(1R,5S)-3-benzyl-6-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 74240576
(1S,5R)-3-benzyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 72881218
(1S,5R)-3-benzyl-6-[(1-methylimidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 72923876
2-[[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]benzoic acid
CID 72858336
(1R,5S)-6-benzyl-3-[(4-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 133127610
4-[1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-methylpropan-2-yl]morpholine
CID 72841268
(1S,5R)-3-benzyl-6-[(6-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 72866424
2-[4-[[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]phenoxy]ethanol
CID 72926829
(1S,5R)-6-benzyl-3-[(1-methylimidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 70725089
3-benzyl-8-methyl-3,8-diazabicyclo[3.2.1]octane;dihydrochloride
CID 50896418

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-6-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-benzyl-3,6-diazabicyclo[3.2.2]nonane;dihydrochloride?
The IUPAC name of (1S,5R)-6-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-benzyl-3,6-diazabicyclo[3.2.2]nonane;dihydrochloride (CID 154900726) is (1S,5R)-6-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-benzyl-3,6-diazabicyclo[3.2.2]nonane;dihydrochloride.
What is the SMILES notation for (1S,5R)-6-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-benzyl-3,6-diazabicyclo[3.2.2]nonane;dihydrochloride?
The canonical SMILES for (1S,5R)-6-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-benzyl-3,6-diazabicyclo[3.2.2]nonane;dihydrochloride is Cl.Cl.c1ccc(CN2C[C@@H]3CC[C@H](C2)N(CC2[C@H]4CNC[C@@H]24)C3)cc1.
What is the InChIKey of (1S,5R)-6-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-benzyl-3,6-diazabicyclo[3.2.2]nonane;dihydrochloride?
The InChIKey is WRSODRHFHFPEGS-QSJPKKSMSA-N. The full InChI is InChI=1S/C20H29N3.2ClH/c1-2-4-15(5-3-1)10-22-11-16-6-7-17(13-22)23(12-16)14-20-18-8-21-9-19(18)20;;/h1-5,16-21H,6-14H2;2*1H/t16-,17+,18-,19+,20?;;/m0../s1.
What are the key properties of (1S,5R)-6-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-benzyl-3,6-diazabicyclo[3.2.2]nonane;dihydrochloride?
(1S,5R)-6-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-benzyl-3,6-diazabicyclo[3.2.2]nonane;dihydrochloride has a molecular weight of 384.40 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-6-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-benzyl-3,6-diazabicyclo[3.2.2]nonane;dihydrochloride is sourced from PubChem (CID 154900726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).