[(1S,5R)-6-(2-methyl-5-propan-2-ylfuran-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-phenylmethanone

C23H28N2O3 — CID 72867108

IUPAC[(1S,5R)-6-(2-methyl-5-propan-2-ylfuran-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-phenylmethanone
SMILESCc1oc(C(C)C)cc1C(=O)N1C[C@H]2CC[C@@H]1CN(C(=O)c1ccccc1)C2
InChIInChI=1S/C23H28N2O3/c1-15(2)21-11-20(16(3)28-21)23(27)25-13-17-9-10-19(25)14-24(12-17)22(26)18-7-5-4-6-8-18/h4-8,11,15,17,19H,9-10,12-14H2,1-3H3/t17-,19+/m0/s1
InChIKeySYKNVRRSFRWBRF-PKOBYXMFSA-N
MW380.49 g/mol
LogP4.09
Rot. Bonds3

About [(1S,5R)-6-(2-methyl-5-propan-2-ylfuran-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-phenylmethanone

[(1S,5R)-6-(2-methyl-5-propan-2-ylfuran-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-phenylmethanone (PubChem CID 72867108) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is [(1S,5R)-6-(2-methyl-5-propan-2-ylfuran-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[(1S,5R)-6-(2-methyl-5-propan-2-ylfuran-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-phenylmethanone
PubChem CID72867108
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Name[(1S,5R)-6-(2-methyl-5-propan-2-ylfuran-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-phenylmethanone
SMILESCc1oc(C(C)C)cc1C(=O)N1C[C@H]2CC[C@@H]1CN(C(=O)c1ccccc1)C2
InChIInChI=1S/C23H28N2O3/c1-15(2)21-11-20(16(3)28-21)23(27)25-13-17-9-10-19(25)14-24(12-17)22(26)18-7-5-4-6-8-18/h4-8,11,15,17,19H,9-10,12-14H2,1-3H3/t17-,19+/m0/s1
InChIKeySYKNVRRSFRWBRF-PKOBYXMFSA-N
XLogP4.09
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(1S,5R)-6-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-phenylmethanone
CID 72867738
(1S,5R)-3-benzoyl-N,N-diethyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
CID 72907891
5-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-2-methyl-1H-pyrimidin-6-one
CID 72857451
6-methyl-3-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-pyridin-2-one
CID 72873074
1-[(1R,5S)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-phenylbutan-1-one
CID 133134019
1-(3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl)-2-(cyclopropylmethylsulfanyl)ethanone
CID 156606550
[(1S,5R)-6-(3-methoxy-2-methylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-4-ylmethanone
CID 72908143
[4-[1-(2-methyl-5-phenylfuran-3-carbonyl)azetidin-3-yl]piperazin-1-yl]-phenylmethanone
CID 66840052
1-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one
CID 72845664
(1R,5S)-N-propan-2-yl-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
CID 133133397
[(1R,5S)-6-(benzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-phenylmethanone
CID 133126975
[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(5-propylpyrazolidin-3-yl)methanone
CID 133126967

Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-6-(2-methyl-5-propan-2-ylfuran-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-phenylmethanone?
The IUPAC name of [(1S,5R)-6-(2-methyl-5-propan-2-ylfuran-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-phenylmethanone (CID 72867108) is [(1S,5R)-6-(2-methyl-5-propan-2-ylfuran-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-phenylmethanone.
What is the SMILES notation for [(1S,5R)-6-(2-methyl-5-propan-2-ylfuran-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-phenylmethanone?
The canonical SMILES for [(1S,5R)-6-(2-methyl-5-propan-2-ylfuran-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-phenylmethanone is Cc1oc(C(C)C)cc1C(=O)N1C[C@H]2CC[C@@H]1CN(C(=O)c1ccccc1)C2.
What is the InChIKey of [(1S,5R)-6-(2-methyl-5-propan-2-ylfuran-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-phenylmethanone?
The InChIKey is SYKNVRRSFRWBRF-PKOBYXMFSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-15(2)21-11-20(16(3)28-21)23(27)25-13-17-9-10-19(25)14-24(12-17)22(26)18-7-5-4-6-8-18/h4-8,11,15,17,19H,9-10,12-14H2,1-3H3/t17-,19+/m0/s1.
What are the key properties of [(1S,5R)-6-(2-methyl-5-propan-2-ylfuran-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-phenylmethanone?
[(1S,5R)-6-(2-methyl-5-propan-2-ylfuran-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-phenylmethanone has a molecular weight of 380.49 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-6-(2-methyl-5-propan-2-ylfuran-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-phenylmethanone is sourced from PubChem (CID 72867108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).