2-cyclopentyl-1-[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethanone

C23H32N2O2 — CID 56912887

IUPAC2-cyclopentyl-1-[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethanone
SMILESCOc1cccc([C@H]2CN(C(=O)CC3CCCC3)[C@@H]3C4CCN(CC4)[C@H]23)c1
InChIInChI=1S/C23H32N2O2/c1-27-19-8-4-7-18(14-19)20-15-25(21(26)13-16-5-2-3-6-16)22-17-9-11-24(12-10-17)23(20)22/h4,7-8,14,16-17,20,22-23H,2-3,5-6,9-13,15H2,1H3/t20-,22-,23-/m1/s1
InChIKeyMXYHKNOQLSXVSQ-YMPZKCBVSA-N
MW368.52 g/mol
LogP3.66
Rot. Bonds4

About 2-cyclopentyl-1-[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethanone

2-cyclopentyl-1-[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethanone (PubChem CID 56912887) has the molecular formula C23H32N2O2 and a molecular weight of 368.52 g/mol. Its IUPAC name is 2-cyclopentyl-1-[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethanone.

Molecular Properties

Compound Name2-cyclopentyl-1-[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethanone
PubChem CID56912887
Molecular FormulaC23H32N2O2
Molecular Weight368.52 g/mol
Exact Mass368.25
IUPAC Name2-cyclopentyl-1-[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethanone
SMILESCOc1cccc([C@H]2CN(C(=O)CC3CCCC3)[C@@H]3C4CCN(CC4)[C@H]23)c1
InChIInChI=1S/C23H32N2O2/c1-27-19-8-4-7-18(14-19)20-15-25(21(26)13-16-5-2-3-6-16)22-17-9-11-24(12-10-17)23(20)22/h4,7-8,14,16-17,20,22-23H,2-3,5-6,9-13,15H2,1H3/t20-,22-,23-/m1/s1
InChIKeyMXYHKNOQLSXVSQ-YMPZKCBVSA-N
XLogP3.66
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.52
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2R,3R,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-methylsulfanylethanone
CID 56885133
1-[(2S,3R,6S)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-methylsulfanylpropan-1-one
CID 133132327
1-[(2S,3R,6S)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-(tetrazol-1-yl)ethanone
CID 133115052
furan-2-yl-[(2R,3R,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 56885909
2-[(2S,3R,6S)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]acetic acid
CID 133119550
2-cyclopropyl-1-[(2R,3R,6R)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethanone
CID 56893305
[(2R,3R,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(2-methylfuran-3-yl)methanone
CID 56911121
[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-methylthiophen-2-yl)methanone
CID 72913441
[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 56917874
[(2S,3S,6S)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-methyl-1H-imidazol-4-yl)methanone
CID 133136063
1-[(2S,3S,6S)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-methoxypropan-1-one
CID 133138461
[(2S,3S,6S)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(4-methylpyrimidin-5-yl)methanone
CID 133138741

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-1-[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethanone?
The IUPAC name of 2-cyclopentyl-1-[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethanone (CID 56912887) is 2-cyclopentyl-1-[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethanone.
What is the SMILES notation for 2-cyclopentyl-1-[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethanone?
The canonical SMILES for 2-cyclopentyl-1-[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethanone is COc1cccc([C@H]2CN(C(=O)CC3CCCC3)[C@@H]3C4CCN(CC4)[C@H]23)c1.
What is the InChIKey of 2-cyclopentyl-1-[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethanone?
The InChIKey is MXYHKNOQLSXVSQ-YMPZKCBVSA-N. The full InChI is InChI=1S/C23H32N2O2/c1-27-19-8-4-7-18(14-19)20-15-25(21(26)13-16-5-2-3-6-16)22-17-9-11-24(12-10-17)23(20)22/h4,7-8,14,16-17,20,22-23H,2-3,5-6,9-13,15H2,1H3/t20-,22-,23-/m1/s1.
What are the key properties of 2-cyclopentyl-1-[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethanone?
2-cyclopentyl-1-[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethanone has a molecular weight of 368.52 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-1-[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethanone is sourced from PubChem (CID 56912887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).