4-[2,2-dimethyl-3-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]propyl]morpholine

C21H37N5O — CID 72919019

IUPAC4-[2,2-dimethyl-3-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]propyl]morpholine
SMILESCc1[nH]cnc1CN1C[C@@H]2CC[C@H](C1)N(CC(C)(C)CN1CCOCC1)C2
InChIInChI=1S/C21H37N5O/c1-17-20(23-16-22-17)13-25-10-18-4-5-19(12-25)26(11-18)15-21(2,3)14-24-6-8-27-9-7-24/h16,18-19H,4-15H2,1-3H3,(H,22,23)/t18-,19+/m0/s1
InChIKeyQMBRKKRGGSJDMS-RBUKOAKNSA-N
MW375.56 g/mol
LogP1.97
Rot. Bonds6

About 4-[2,2-dimethyl-3-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]propyl]morpholine

4-[2,2-dimethyl-3-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]propyl]morpholine (PubChem CID 72919019) has the molecular formula C21H37N5O and a molecular weight of 375.56 g/mol. Its IUPAC name is 4-[2,2-dimethyl-3-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]propyl]morpholine.

Molecular Properties

Compound Name4-[2,2-dimethyl-3-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]propyl]morpholine
PubChem CID72919019
Molecular FormulaC21H37N5O
Molecular Weight375.56 g/mol
Exact Mass375.30
IUPAC Name4-[2,2-dimethyl-3-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]propyl]morpholine
SMILESCc1[nH]cnc1CN1C[C@@H]2CC[C@H](C1)N(CC(C)(C)CN1CCOCC1)C2
InChIInChI=1S/C21H37N5O/c1-17-20(23-16-22-17)13-25-10-18-4-5-19(12-25)26(11-18)15-21(2,3)14-24-6-8-27-9-7-24/h16,18-19H,4-15H2,1-3H3,(H,22,23)/t18-,19+/m0/s1
InChIKeyQMBRKKRGGSJDMS-RBUKOAKNSA-N
XLogP1.97
TPSA47.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.56
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[2,2-dimethyl-3-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]propyl]morpholine with MolForge

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Related Compounds

(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-6-[(4-methylsulfanylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 133119832
(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-6-[(6-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 155551958
4-[[(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-2,1,3-benzoxadiazole
CID 133123309
3-[5-[[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol
CID 72907853
(1S,5R)-6-[(2,3-difluoro-6-methoxyphenyl)methyl]-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 72863275
3-[(5-methyl-1H-imidazol-4-yl)methyl]-6-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 172873867
4-[3-[(1R,5S)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2,2-dimethylpropyl]morpholine;dihydrochloride
CID 154906481
4-[2-methyl-1-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-2-yl]morpholine
CID 70785902
4,4,4-trifluoro-1-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one
CID 72864928
4-[1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-methylpropan-2-yl]morpholine
CID 72841268
2-methyl-5-[2-[(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl]-1H-pyrimidin-6-one
CID 133117869
(2-hydroxy-4-methylphenyl)-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 70753048

Frequently Asked Questions

What is the IUPAC name of 4-[2,2-dimethyl-3-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]propyl]morpholine?
The IUPAC name of 4-[2,2-dimethyl-3-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]propyl]morpholine (CID 72919019) is 4-[2,2-dimethyl-3-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]propyl]morpholine.
What is the SMILES notation for 4-[2,2-dimethyl-3-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]propyl]morpholine?
The canonical SMILES for 4-[2,2-dimethyl-3-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]propyl]morpholine is Cc1[nH]cnc1CN1C[C@@H]2CC[C@H](C1)N(CC(C)(C)CN1CCOCC1)C2.
What is the InChIKey of 4-[2,2-dimethyl-3-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]propyl]morpholine?
The InChIKey is QMBRKKRGGSJDMS-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H37N5O/c1-17-20(23-16-22-17)13-25-10-18-4-5-19(12-25)26(11-18)15-21(2,3)14-24-6-8-27-9-7-24/h16,18-19H,4-15H2,1-3H3,(H,22,23)/t18-,19+/m0/s1.
What are the key properties of 4-[2,2-dimethyl-3-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]propyl]morpholine?
4-[2,2-dimethyl-3-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]propyl]morpholine has a molecular weight of 375.56 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2-dimethyl-3-[(1S,5R)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]propyl]morpholine is sourced from PubChem (CID 72919019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).