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

C34H51NO4 — CID 44597828

IUPAC1-O-[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] 10-O-methyl 2,9-dimethyldecanedioate
SMILESCOC(=O)C(C)CCCCCCC(C)C(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIInChI=1S/C34H51NO4/c1-24(32(36)38-3)11-6-4-5-7-12-25(2)33(37)39-28-17-16-27-21-31-29-15-8-9-18-34(29,30(27)22-28)19-20-35(31)23-26-13-10-14-26/h16-17,22,24-26,29,31H,4-15,18-21,23H2,1-3H3/t24?,25?,29-,31+,34+/m0/s1
InChIKeyIJADPUQVQVKFSF-YJKYBJRISA-N
MW537.79 g/mol
LogP7.24
Rot. Bonds12

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

1-O-[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] 10-O-methyl 2,9-dimethyldecanedioate (PubChem CID 44597828) has the molecular formula C34H51NO4 and a molecular weight of 537.79 g/mol. Its IUPAC name is 1-O-[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] 10-O-methyl 2,9-dimethyldecanedioate.

Molecular Properties

Compound Name1-O-[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] 10-O-methyl 2,9-dimethyldecanedioate
PubChem CID44597828
Molecular FormulaC34H51NO4
Molecular Weight537.79 g/mol
Exact Mass537.38
IUPAC Name1-O-[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] 10-O-methyl 2,9-dimethyldecanedioate
SMILESCOC(=O)C(C)CCCCCCC(C)C(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIInChI=1S/C34H51NO4/c1-24(32(36)38-3)11-6-4-5-7-12-25(2)33(37)39-28-17-16-27-21-31-29-15-8-9-18-34(29,30(27)22-28)19-20-35(31)23-26-13-10-14-26/h16-17,22,24-26,29,31H,4-15,18-21,23H2,1-3H3/t24?,25?,29-,31+,34+/m0/s1
InChIKeyIJADPUQVQVKFSF-YJKYBJRISA-N
XLogP7.24
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.79
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-O-[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] 10-O-methyl 2,9-dimethyldecanedioate 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
cis-bis[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] (1S,2R)-cyclopropane-1,2-dicarboxylate
CID 11388486
Dextromethorphan Impurity 27
CID 6916184

Frequently Asked Questions

What is the IUPAC name of 1-O-[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] 10-O-methyl 2,9-dimethyldecanedioate?
The IUPAC name of 1-O-[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] 10-O-methyl 2,9-dimethyldecanedioate (CID 44597828) is 1-O-[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] 10-O-methyl 2,9-dimethyldecanedioate.
What is the SMILES notation for 1-O-[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] 10-O-methyl 2,9-dimethyldecanedioate?
The canonical SMILES for 1-O-[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] 10-O-methyl 2,9-dimethyldecanedioate is COC(=O)C(C)CCCCCCC(C)C(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3.
What is the InChIKey of 1-O-[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] 10-O-methyl 2,9-dimethyldecanedioate?
The InChIKey is IJADPUQVQVKFSF-YJKYBJRISA-N. The full InChI is InChI=1S/C34H51NO4/c1-24(32(36)38-3)11-6-4-5-7-12-25(2)33(37)39-28-17-16-27-21-31-29-15-8-9-18-34(29,30(27)22-28)19-20-35(31)23-26-13-10-14-26/h16-17,22,24-26,29,31H,4-15,18-21,23H2,1-3H3/t24?,25?,29-,31+,34+/m0/s1.
What are the key properties of 1-O-[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] 10-O-methyl 2,9-dimethyldecanedioate?
1-O-[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] 10-O-methyl 2,9-dimethyldecanedioate has a molecular weight of 537.79 g/mol, XLogP of 7.24, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] 10-O-methyl 2,9-dimethyldecanedioate is sourced from PubChem (CID 44597828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).