(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

C21H30N2O3 — CID 166621215

IUPAC(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
SMILESCOc1ccc([C@H]2CCC[C@H]3[C@@H]4C[C@@H](CN(C(=O)[C@@H](C)O)C4)CN23)cc1
InChIInChI=1S/C21H30N2O3/c1-14(24)21(25)22-11-15-10-17(13-22)20-5-3-4-19(23(20)12-15)16-6-8-18(26-2)9-7-16/h6-9,14-15,17,19-20,24H,3-5,10-13H2,1-2H3/t14-,15+,17-,19-,20+/m1/s1
InChIKeyQDWRSQAHGMIKQJ-XCVIRLNASA-N
MW358.48 g/mol
LogP2.45
Rot. Bonds3

About (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

(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 (PubChem CID 166621215) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID166621215
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Name(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
SMILESCOc1ccc([C@H]2CCC[C@H]3[C@@H]4C[C@@H](CN(C(=O)[C@@H](C)O)C4)CN23)cc1
InChIInChI=1S/C21H30N2O3/c1-14(24)21(25)22-11-15-10-17(13-22)20-5-3-4-19(23(20)12-15)16-6-8-18(26-2)9-7-16/h6-9,14-15,17,19-20,24H,3-5,10-13H2,1-2H3/t14-,15+,17-,19-,20+/m1/s1
InChIKeyQDWRSQAHGMIKQJ-XCVIRLNASA-N
XLogP2.45
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(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
[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
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
(1R,2S,6R,9R)-6-(4-methoxyphenyl)-11-propan-2-ylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]tridecane
CID 165427778
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
(1R,2S,6R,9R)-11-cyclopropylsulfonyl-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane
CID 165425451
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
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
[(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
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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc([C@H]2CCC[C@H]3[C@@H]4C[C@@H](CN(C(=O)[C@@H](C)O)C4)CN23)cc1.
What is the InChIKey of (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?
The InChIKey is QDWRSQAHGMIKQJ-XCVIRLNASA-N. The full InChI is InChI=1S/C21H30N2O3/c1-14(24)21(25)22-11-15-10-17(13-22)20-5-3-4-19(23(20)12-15)16-6-8-18(26-2)9-7-16/h6-9,14-15,17,19-20,24H,3-5,10-13H2,1-2H3/t14-,15+,17-,19-,20+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 358.48 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 166621215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).