[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] decanoate

C31H47NO2 — CID 46880452

IUPAC[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] decanoate
SMILESCCCCCCCCCC(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIInChI=1S/C31H47NO2/c1-2-3-4-5-6-7-8-15-30(33)34-26-17-16-25-21-29-27-14-9-10-18-31(27,28(25)22-26)19-20-32(29)23-24-12-11-13-24/h16-17,22,24,27,29H,2-15,18-21,23H2,1H3/t27-,29+,31+/m0/s1
InChIKeyFLQSDEIPWQAKKS-GKFGNYHGSA-N
MW465.72 g/mol
LogP7.59
Rot. Bonds11

About [(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] decanoate

[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] decanoate (PubChem CID 46880452) has the molecular formula C31H47NO2 and a molecular weight of 465.72 g/mol. Its IUPAC name is [(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] decanoate.

Molecular Properties

Compound Name[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] decanoate
PubChem CID46880452
Molecular FormulaC31H47NO2
Molecular Weight465.72 g/mol
Exact Mass465.36
IUPAC Name[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] decanoate
SMILESCCCCCCCCCC(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIInChI=1S/C31H47NO2/c1-2-3-4-5-6-7-8-15-30(33)34-26-17-16-25-21-29-27-14-9-10-18-31(27,28(25)22-26)19-20-32(29)23-24-12-11-13-24/h16-17,22,24,27,29H,2-15,18-21,23H2,1H3/t27-,29+,31+/m0/s1
InChIKeyFLQSDEIPWQAKKS-GKFGNYHGSA-N
XLogP7.59
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.72
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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

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Related Compounds

Dextromethorphan
CID 5360696
Levomethorphan
CID 5362449
(+-)-3-Methoxy-17-methylmorphinan
CID 3008
Dextromethorphan Hydrobromide
CID 5464025
Dextromethorphan hydrobromide monohydrate
CID 5462351
bis[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] decanedioate
CID 9897164
Mcl-145
CID 10462426
bis[(1R,9R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] butanedioate
CID 44406697
[17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] N-methylcarbamate
CID 44427180
(1S)-4-Methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 64650
Dextromethorphan Impurity 27
CID 6916184
Deudextromethorphan
CID 25052519

Frequently Asked Questions

What is the IUPAC name of [(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] decanoate?
The IUPAC name of [(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) is [(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] decanoate.
What is the SMILES notation for [(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] decanoate?
The canonical SMILES for [(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] decanoate is CCCCCCCCCC(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3.
What is the InChIKey of [(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] decanoate?
The InChIKey is FLQSDEIPWQAKKS-GKFGNYHGSA-N. The full InChI is InChI=1S/C31H47NO2/c1-2-3-4-5-6-7-8-15-30(33)34-26-17-16-25-21-29-27-14-9-10-18-31(27,28(25)22-26)19-20-32(29)23-24-12-11-13-24/h16-17,22,24,27,29H,2-15,18-21,23H2,1H3/t27-,29+,31+/m0/s1.
What are the key properties of [(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] decanoate?
[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] decanoate has a molecular weight of 465.72 g/mol, XLogP of 7.59, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] decanoate is sourced from PubChem (CID 46880452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).