[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(5-propyl-1,2-oxazol-3-yl)methanone

C25H33N3O3 — CID 166614780

IUPAC[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(5-propyl-1,2-oxazol-3-yl)methanone
SMILESCCCc1cc(C(=O)N2C[C@@H]3C[C@H](C2)[C@@H]2CCC[C@H](c4ccc(OC)cc4)N2C3)no1
InChIInChI=1S/C25H33N3O3/c1-3-5-21-13-22(26-31-21)25(29)27-14-17-12-19(16-27)24-7-4-6-23(28(24)15-17)18-8-10-20(30-2)11-9-18/h8-11,13,17,19,23-24H,3-7,12,14-16H2,1-2H3/t17-,19+,23+,24-/m0/s1
InChIKeyFJKMKWCVKFHVBQ-QOYWPIMFSA-N
MW423.56 g/mol
LogP4.32
Rot. Bonds5

About [(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(5-propyl-1,2-oxazol-3-yl)methanone

[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(5-propyl-1,2-oxazol-3-yl)methanone (PubChem CID 166614780) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is [(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(5-propyl-1,2-oxazol-3-yl)methanone.

Molecular Properties

Compound Name[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(5-propyl-1,2-oxazol-3-yl)methanone
PubChem CID166614780
Molecular FormulaC25H33N3O3
Molecular Weight423.56 g/mol
Exact Mass423.25
IUPAC Name[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(5-propyl-1,2-oxazol-3-yl)methanone
SMILESCCCc1cc(C(=O)N2C[C@@H]3C[C@H](C2)[C@@H]2CCC[C@H](c4ccc(OC)cc4)N2C3)no1
InChIInChI=1S/C25H33N3O3/c1-3-5-21-13-22(26-31-21)25(29)27-14-17-12-19(16-27)24-7-4-6-23(28(24)15-17)18-8-10-20(30-2)11-9-18/h8-11,13,17,19,23-24H,3-7,12,14-16H2,1-2H3/t17-,19+,23+,24-/m0/s1
InChIKeyFJKMKWCVKFHVBQ-QOYWPIMFSA-N
XLogP4.32
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(5-propyl-1,2-oxazol-3-yl)methanone with MolForge

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Related Compounds

(1R,2S,9R)-11-(5-propyl-1,2-oxazole-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 56868087
(2R)-2-hydroxy-1-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]propan-1-one
CID 166621215
5-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyrrole-3-carbonitrile
CID 166619963
6-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyrazin-2-one
CID 166620690
1-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-3-methylsulfanylpropan-1-one
CID 166618652
3-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyrazin-2-one
CID 166622725
[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone
CID 166612447
[2-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-2-oxoethyl]urea
CID 166616362
2-(cyclopropylamino)-1-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]ethanone;dihydrochloride
CID 171322649
(2S)-2-amino-1-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-3-methylbutan-1-one;dihydrochloride
CID 171322188
(1R,2S,6R,9R)-11-cyclopropylsulfonyl-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane
CID 165425451
1-[2-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-4-pyridinyl]ethanone
CID 165420782

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(5-propyl-1,2-oxazol-3-yl)methanone?
The IUPAC name of [(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(5-propyl-1,2-oxazol-3-yl)methanone (CID 166614780) is [(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(5-propyl-1,2-oxazol-3-yl)methanone.
What is the SMILES notation for [(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(5-propyl-1,2-oxazol-3-yl)methanone?
The canonical SMILES for [(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(5-propyl-1,2-oxazol-3-yl)methanone is CCCc1cc(C(=O)N2C[C@@H]3C[C@H](C2)[C@@H]2CCC[C@H](c4ccc(OC)cc4)N2C3)no1.
What is the InChIKey of [(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(5-propyl-1,2-oxazol-3-yl)methanone?
The InChIKey is FJKMKWCVKFHVBQ-QOYWPIMFSA-N. The full InChI is InChI=1S/C25H33N3O3/c1-3-5-21-13-22(26-31-21)25(29)27-14-17-12-19(16-27)24-7-4-6-23(28(24)15-17)18-8-10-20(30-2)11-9-18/h8-11,13,17,19,23-24H,3-7,12,14-16H2,1-2H3/t17-,19+,23+,24-/m0/s1.
What are the key properties of [(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(5-propyl-1,2-oxazol-3-yl)methanone?
[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(5-propyl-1,2-oxazol-3-yl)methanone has a molecular weight of 423.56 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(5-propyl-1,2-oxazol-3-yl)methanone is sourced from PubChem (CID 166614780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).