(1R,9S,10R)-4-(cyclobutylmethoxy)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one

C26H35NO2 — CID 11153600

IUPAC(1R,9S,10R)-4-(cyclobutylmethoxy)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one
SMILESO=C1c2ccc(OCC3CCC3)cc2[C@@]23CCCC[C@H]2[C@@H]1N(CC1CCC1)CC3
InChIInChI=1S/C26H35NO2/c28-25-21-11-10-20(29-17-19-7-4-8-19)15-23(21)26-12-2-1-9-22(26)24(25)27(14-13-26)16-18-5-3-6-18/h10-11,15,18-19,22,24H,1-9,12-14,16-17H2/t22-,24-,26+/m0/s1
InChIKeyCNPKHMRIMIVLGC-LLZJGCNPSA-N
MW393.57 g/mol
LogP5.36
Rot. Bonds5

About (1R,9S,10R)-4-(cyclobutylmethoxy)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one

(1R,9S,10R)-4-(cyclobutylmethoxy)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one (PubChem CID 11153600) has the molecular formula C26H35NO2 and a molecular weight of 393.57 g/mol. Its IUPAC name is (1R,9S,10R)-4-(cyclobutylmethoxy)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one.

Molecular Properties

Compound Name(1R,9S,10R)-4-(cyclobutylmethoxy)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one
PubChem CID11153600
Molecular FormulaC26H35NO2
Molecular Weight393.57 g/mol
Exact Mass393.27
IUPAC Name(1R,9S,10R)-4-(cyclobutylmethoxy)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one
SMILESO=C1c2ccc(OCC3CCC3)cc2[C@@]23CCCC[C@H]2[C@@H]1N(CC1CCC1)CC3
InChIInChI=1S/C26H35NO2/c28-25-21-11-10-20(29-17-19-7-4-8-19)15-23(21)26-12-2-1-9-22(26)24(25)27(14-13-26)16-18-5-3-6-18/h10-11,15,18-19,22,24H,1-9,12-14,16-17H2/t22-,24-,26+/m0/s1
InChIKeyCNPKHMRIMIVLGC-LLZJGCNPSA-N
XLogP5.36
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.57
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,9S,10R)-4-(cyclobutylmethoxy)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one with MolForge

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Related Compounds

3-Hydroxy-10-keto-N-cyclobutylmethylmorphinan
CID 11771732
10-(Cyclopropylmethyl)-4-ethoxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one
CID 44274148
10-O-[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] 1-O-methyl decanedioate
CID 11364225
10-{[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2,4,6-trien-4-yl]oxy}-10-oxodecanoic acid
CID 11677662
10-{[(1R,9R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2,4,6-trien-4-yl]oxy}-10-oxodecanoic acid
CID 44406696
1-phenyl 10-((-)-N-cyclobutylmethylmorphinan-3-yl) sebacoylate
CID 44406724
Methyl 17-((-)-N-Cyclobutylmethyl)morphinan-3-yl 2,9-Dimethyldecanedioate
CID 44597828
2,9-Dimethyldecanedioic Acid 10-((-)-N-Cyclobutylmethylmorphinan-3-yl)Ester
CID 44597831
[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] decanoate
CID 46880452
6-phenylmethoxy-2-[2-(4-phenylpiperidin-1-yl)ethyl]-3,4-dihydro-2H-naphthalen-1-one
CID 10455882
3-Methoxy normorphinan
CID 10635842
(2S)-6-methoxy-1'-[2-(2-methylphenyl)ethyl]spiro[3,4-dihydronaphthalene-2,2'-piperidine]-1-one;hydrochloride
CID 137634876

Frequently Asked Questions

What is the IUPAC name of (1R,9S,10R)-4-(cyclobutylmethoxy)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one?
The IUPAC name of (1R,9S,10R)-4-(cyclobutylmethoxy)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one (CID 11153600) is (1R,9S,10R)-4-(cyclobutylmethoxy)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one.
What is the SMILES notation for (1R,9S,10R)-4-(cyclobutylmethoxy)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one?
The canonical SMILES for (1R,9S,10R)-4-(cyclobutylmethoxy)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one is O=C1c2ccc(OCC3CCC3)cc2[C@@]23CCCC[C@H]2[C@@H]1N(CC1CCC1)CC3.
What is the InChIKey of (1R,9S,10R)-4-(cyclobutylmethoxy)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one?
The InChIKey is CNPKHMRIMIVLGC-LLZJGCNPSA-N. The full InChI is InChI=1S/C26H35NO2/c28-25-21-11-10-20(29-17-19-7-4-8-19)15-23(21)26-12-2-1-9-22(26)24(25)27(14-13-26)16-18-5-3-6-18/h10-11,15,18-19,22,24H,1-9,12-14,16-17H2/t22-,24-,26+/m0/s1.
What are the key properties of (1R,9S,10R)-4-(cyclobutylmethoxy)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one?
(1R,9S,10R)-4-(cyclobutylmethoxy)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one has a molecular weight of 393.57 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,10R)-4-(cyclobutylmethoxy)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one is sourced from PubChem (CID 11153600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).