[(11R)-11-cyclohexyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-[(3S)-3,4-dimethylpiperazin-1-yl]methanone

C23H31N3O2 — CID 46919792

IUPAC[(11R)-11-cyclohexyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-[(3S)-3,4-dimethylpiperazin-1-yl]methanone
SMILESC[C@H]1CN(C(=O)c2cn3c4c(cccc24)OC[C@H]3C2CCCCC2)CCN1C
InChIInChI=1S/C23H31N3O2/c1-16-13-25(12-11-24(16)2)23(27)19-14-26-20(17-7-4-3-5-8-17)15-28-21-10-6-9-18(19)22(21)26/h6,9-10,14,16-17,20H,3-5,7-8,11-13,15H2,1-2H3/t16-,20-/m0/s1
InChIKeyGQNZJQBYGQAYKX-JXFKEZNVSA-N
MW381.52 g/mol
LogP3.93
Rot. Bonds2

About [(11R)-11-cyclohexyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-[(3S)-3,4-dimethylpiperazin-1-yl]methanone

[(11R)-11-cyclohexyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-[(3S)-3,4-dimethylpiperazin-1-yl]methanone (PubChem CID 46919792) has the molecular formula C23H31N3O2 and a molecular weight of 381.52 g/mol. Its IUPAC name is [(11R)-11-cyclohexyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-[(3S)-3,4-dimethylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[(11R)-11-cyclohexyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-[(3S)-3,4-dimethylpiperazin-1-yl]methanone
PubChem CID46919792
Molecular FormulaC23H31N3O2
Molecular Weight381.52 g/mol
Exact Mass381.24
IUPAC Name[(11R)-11-cyclohexyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-[(3S)-3,4-dimethylpiperazin-1-yl]methanone
SMILESC[C@H]1CN(C(=O)c2cn3c4c(cccc24)OC[C@H]3C2CCCCC2)CCN1C
InChIInChI=1S/C23H31N3O2/c1-16-13-25(12-11-24(16)2)23(27)19-14-26-20(17-7-4-3-5-8-17)15-28-21-10-6-9-18(19)22(21)26/h6,9-10,14,16-17,20H,3-5,7-8,11-13,15H2,1-2H3/t16-,20-/m0/s1
InChIKeyGQNZJQBYGQAYKX-JXFKEZNVSA-N
XLogP3.93
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(11R)-11-cyclohexyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-[(3S)-3,4-dimethylpiperazin-1-yl]methanone?
The IUPAC name of [(11R)-11-cyclohexyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-[(3S)-3,4-dimethylpiperazin-1-yl]methanone (CID 46919792) is [(11R)-11-cyclohexyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-[(3S)-3,4-dimethylpiperazin-1-yl]methanone.
What is the SMILES notation for [(11R)-11-cyclohexyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-[(3S)-3,4-dimethylpiperazin-1-yl]methanone?
The canonical SMILES for [(11R)-11-cyclohexyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-[(3S)-3,4-dimethylpiperazin-1-yl]methanone is C[C@H]1CN(C(=O)c2cn3c4c(cccc24)OC[C@H]3C2CCCCC2)CCN1C.
What is the InChIKey of [(11R)-11-cyclohexyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-[(3S)-3,4-dimethylpiperazin-1-yl]methanone?
The InChIKey is GQNZJQBYGQAYKX-JXFKEZNVSA-N. The full InChI is InChI=1S/C23H31N3O2/c1-16-13-25(12-11-24(16)2)23(27)19-14-26-20(17-7-4-3-5-8-17)15-28-21-10-6-9-18(19)22(21)26/h6,9-10,14,16-17,20H,3-5,7-8,11-13,15H2,1-2H3/t16-,20-/m0/s1.
What are the key properties of [(11R)-11-cyclohexyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-[(3S)-3,4-dimethylpiperazin-1-yl]methanone?
[(11R)-11-cyclohexyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-[(3S)-3,4-dimethylpiperazin-1-yl]methanone has a molecular weight of 381.52 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(11R)-11-cyclohexyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-[(3S)-3,4-dimethylpiperazin-1-yl]methanone is sourced from PubChem (CID 46919792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).