cyclohexylmethyl (8S)-5-piperazin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate

C23H33N3O2 — CID 129067822

IUPACcyclohexylmethyl (8S)-5-piperazin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate
SMILESO=C(OCC1CCCCC1)N1CCC2C[C@H]1c1cc(N3CCNCC3)ccc12
InChIInChI=1S/C23H33N3O2/c27-23(28-16-17-4-2-1-3-5-17)26-11-8-18-14-22(26)21-15-19(6-7-20(18)21)25-12-9-24-10-13-25/h6-7,15,17-18,22,24H,1-5,8-14,16H2/t18?,22-/m0/s1
InChIKeyKPJIOJKONNOFOY-YSYXNDDBSA-N
MW383.54 g/mol
LogP4.05
Rot. Bonds3

About cyclohexylmethyl (8S)-5-piperazin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate

cyclohexylmethyl (8S)-5-piperazin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate (PubChem CID 129067822) has the molecular formula C23H33N3O2 and a molecular weight of 383.54 g/mol. Its IUPAC name is cyclohexylmethyl (8S)-5-piperazin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate.

Molecular Properties

Compound Namecyclohexylmethyl (8S)-5-piperazin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate
PubChem CID129067822
Molecular FormulaC23H33N3O2
Molecular Weight383.54 g/mol
Exact Mass383.26
IUPAC Namecyclohexylmethyl (8S)-5-piperazin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate
SMILESO=C(OCC1CCCCC1)N1CCC2C[C@H]1c1cc(N3CCNCC3)ccc12
InChIInChI=1S/C23H33N3O2/c27-23(28-16-17-4-2-1-3-5-17)26-11-8-18-14-22(26)21-15-19(6-7-20(18)21)25-12-9-24-10-13-25/h6-7,15,17-18,22,24H,1-5,8-14,16H2/t18?,22-/m0/s1
InChIKeyKPJIOJKONNOFOY-YSYXNDDBSA-N
XLogP4.05
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

cyclobutylmethyl (1S)-5-piperazin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate
CID 129067883
benzyl (1R)-5-(4-cyclohexylpiperazin-1-yl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate
CID 129067811
benzyl (1R,8S)-5-(4-cyclobutylpiperazin-1-yl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate
CID 177370934
cyclohexyl-[(8R)-5-piperidin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone
CID 122578144
benzyl (1R,8S)-5-[4-(3-fluoropropyl)-1,4-diazepan-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate
CID 177370954
benzyl (8R)-5-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate
CID 122578006
(3,5-dichlorophenyl)-[(1R)-5-piperidin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone
CID 146498026
benzyl (1S,8R)-5-chloro-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate
CID 175961281
benzyl (1S,5R)-1,5-dimethyl-8-piperazin-1-yl-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate
CID 138464741
(4-piperazin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl) benzoate
CID 148675033
benzyl 9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9-carboxylate
CID 129067856
(1R,8R)-10-(cyclohexylmethyl)-9-methyl-5-(4-methylpiperazin-1-yl)-9,10-diazatricyclo[6.4.1.02,7]trideca-2(7),3,5-triene
CID 145300366

Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl (8S)-5-piperazin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate?
The IUPAC name of cyclohexylmethyl (8S)-5-piperazin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate (CID 129067822) is cyclohexylmethyl (8S)-5-piperazin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate.
What is the SMILES notation for cyclohexylmethyl (8S)-5-piperazin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate?
The canonical SMILES for cyclohexylmethyl (8S)-5-piperazin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate is O=C(OCC1CCCCC1)N1CCC2C[C@H]1c1cc(N3CCNCC3)ccc12.
What is the InChIKey of cyclohexylmethyl (8S)-5-piperazin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate?
The InChIKey is KPJIOJKONNOFOY-YSYXNDDBSA-N. The full InChI is InChI=1S/C23H33N3O2/c27-23(28-16-17-4-2-1-3-5-17)26-11-8-18-14-22(26)21-15-19(6-7-20(18)21)25-12-9-24-10-13-25/h6-7,15,17-18,22,24H,1-5,8-14,16H2/t18?,22-/m0/s1.
What are the key properties of cyclohexylmethyl (8S)-5-piperazin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate?
cyclohexylmethyl (8S)-5-piperazin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate has a molecular weight of 383.54 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl (8S)-5-piperazin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate is sourced from PubChem (CID 129067822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).