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

C25H36ClN3O2 — CID 68677129

IUPAC[(11R)-11-cyclohexyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-(4-ethyl-3,5-dimethylpiperazin-1-yl)methanone;hydrochloride
SMILESCCN1C(C)CN(C(=O)c2cn3c4c(cccc24)OC[C@H]3C2CCCCC2)CC1C.Cl
InChIInChI=1S/C25H35N3O2.ClH/c1-4-27-17(2)13-26(14-18(27)3)25(29)21-15-28-22(19-9-6-5-7-10-19)16-30-23-12-8-11-20(21)24(23)28;/h8,11-12,15,17-19,22H,4-7,9-10,13-14,16H2,1-3H3;1H/t17?,18?,22-;/m0./s1
InChIKeyICJNFQHCAOQUSD-OUZLULMCSA-N
MW446.04 g/mol
LogP5.13
Rot. Bonds3

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

[(11R)-11-cyclohexyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-(4-ethyl-3,5-dimethylpiperazin-1-yl)methanone;hydrochloride (PubChem CID 68677129) has the molecular formula C25H36ClN3O2 and a molecular weight of 446.04 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]-(4-ethyl-3,5-dimethylpiperazin-1-yl)methanone;hydrochloride.

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]-(4-ethyl-3,5-dimethylpiperazin-1-yl)methanone;hydrochloride
PubChem CID68677129
Molecular FormulaC25H36ClN3O2
Molecular Weight446.04 g/mol
Exact Mass445.25
IUPAC Name[(11R)-11-cyclohexyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-(4-ethyl-3,5-dimethylpiperazin-1-yl)methanone;hydrochloride
SMILESCCN1C(C)CN(C(=O)c2cn3c4c(cccc24)OC[C@H]3C2CCCCC2)CC1C.Cl
InChIInChI=1S/C25H35N3O2.ClH/c1-4-27-17(2)13-26(14-18(27)3)25(29)21-15-28-22(19-9-6-5-7-10-19)16-30-23-12-8-11-20(21)24(23)28;/h8,11-12,15,17-19,22H,4-7,9-10,13-14,16H2,1-3H3;1H/t17?,18?,22-;/m0./s1
InChIKeyICJNFQHCAOQUSD-OUZLULMCSA-N
XLogP5.13
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.04
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(11R)-11-cyclohexyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-(4-ethyl-3,5-dimethylpiperazin-1-yl)methanone;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

(11-cyclopentyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-(4-ethylpiperazin-1-yl)methanone;hydrochloride
CID 68675643
(3-methylpiperidin-1-yl)-naphthalen-1-ylmethanone
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(4-methoxyphenyl)-[11-(morpholin-4-ylmethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]methanone
CID 15030131
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(1-methylindol-3-yl)methanone
CID 9225632
[7-chloro-1-(cyclohexylmethyl)indol-3-yl]-(4-methylpiperazin-1-yl)methanone
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3,9-diazabicyclo[4.2.1]nonan-3-yl(naphthalen-1-yl)methanone;hydrochloride
CID 119636847
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CID 102934601
[(2R)-2-methylpiperidin-1-yl]-naphthalen-1-ylmethanone
CID 13185578
3-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-6-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methylpyran-2-one
CID 170512016

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]-(4-ethyl-3,5-dimethylpiperazin-1-yl)methanone;hydrochloride?
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]-(4-ethyl-3,5-dimethylpiperazin-1-yl)methanone;hydrochloride (CID 68677129) is [(11R)-11-cyclohexyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-(4-ethyl-3,5-dimethylpiperazin-1-yl)methanone;hydrochloride.
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]-(4-ethyl-3,5-dimethylpiperazin-1-yl)methanone;hydrochloride?
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]-(4-ethyl-3,5-dimethylpiperazin-1-yl)methanone;hydrochloride is CCN1C(C)CN(C(=O)c2cn3c4c(cccc24)OC[C@H]3C2CCCCC2)CC1C.Cl.
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]-(4-ethyl-3,5-dimethylpiperazin-1-yl)methanone;hydrochloride?
The InChIKey is ICJNFQHCAOQUSD-OUZLULMCSA-N. The full InChI is InChI=1S/C25H35N3O2.ClH/c1-4-27-17(2)13-26(14-18(27)3)25(29)21-15-28-22(19-9-6-5-7-10-19)16-30-23-12-8-11-20(21)24(23)28;/h8,11-12,15,17-19,22H,4-7,9-10,13-14,16H2,1-3H3;1H/t17?,18?,22-;/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]-(4-ethyl-3,5-dimethylpiperazin-1-yl)methanone;hydrochloride?
[(11R)-11-cyclohexyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-(4-ethyl-3,5-dimethylpiperazin-1-yl)methanone;hydrochloride has a molecular weight of 446.04 g/mol, XLogP of 5.13, 3 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]-(4-ethyl-3,5-dimethylpiperazin-1-yl)methanone;hydrochloride is sourced from PubChem (CID 68677129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).