ethyl (1S,7R,8R)-7-hydroxy-10-(3-phenylpropyl)-10-azatricyclo[6.3.3.01,7]tetradec-4-ene-8-carboxylate

C25H35NO3 — CID 11843108

IUPACethyl (1S,7R,8R)-7-hydroxy-10-(3-phenylpropyl)-10-azatricyclo[6.3.3.01,7]tetradec-4-ene-8-carboxylate
SMILESCCOC(=O)[C@@]12CCC[C@]3(CCC=CC[C@@]31O)CN(CCCc1ccccc1)C2
InChIInChI=1S/C25H35NO3/c1-2-29-22(27)24-16-10-15-23(14-7-4-8-17-25(23,24)28)19-26(20-24)18-9-13-21-11-5-3-6-12-21/h3-6,8,11-12,28H,2,7,9-10,13-20H2,1H3/t23-,24+,25-/m1/s1
InChIKeyCYFWQFWKZLSGIO-DSNGMDLFSA-N
MW397.56 g/mol
LogP4.13
Rot. Bonds6

About ethyl (1S,7R,8R)-7-hydroxy-10-(3-phenylpropyl)-10-azatricyclo[6.3.3.01,7]tetradec-4-ene-8-carboxylate

ethyl (1S,7R,8R)-7-hydroxy-10-(3-phenylpropyl)-10-azatricyclo[6.3.3.01,7]tetradec-4-ene-8-carboxylate (PubChem CID 11843108) has the molecular formula C25H35NO3 and a molecular weight of 397.56 g/mol. Its IUPAC name is ethyl (1S,7R,8R)-7-hydroxy-10-(3-phenylpropyl)-10-azatricyclo[6.3.3.01,7]tetradec-4-ene-8-carboxylate.

Molecular Properties

Compound Nameethyl (1S,7R,8R)-7-hydroxy-10-(3-phenylpropyl)-10-azatricyclo[6.3.3.01,7]tetradec-4-ene-8-carboxylate
PubChem CID11843108
Molecular FormulaC25H35NO3
Molecular Weight397.56 g/mol
Exact Mass397.26
IUPAC Nameethyl (1S,7R,8R)-7-hydroxy-10-(3-phenylpropyl)-10-azatricyclo[6.3.3.01,7]tetradec-4-ene-8-carboxylate
SMILESCCOC(=O)[C@@]12CCC[C@]3(CCC=CC[C@@]31O)CN(CCCc1ccccc1)C2
InChIInChI=1S/C25H35NO3/c1-2-29-22(27)24-16-10-15-23(14-7-4-8-17-25(23,24)28)19-26(20-24)18-9-13-21-11-5-3-6-12-21/h3-6,8,11-12,28H,2,7,9-10,13-20H2,1H3/t23-,24+,25-/m1/s1
InChIKeyCYFWQFWKZLSGIO-DSNGMDLFSA-N
XLogP4.13
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.56
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (1R,6S,7R)-6-hydroxy-9-[(1S)-1-phenylethyl]-9-azatricyclo[5.3.3.01,6]tridec-3-ene-7-carboxylate
CID 102351359
ethyl (1S,5R)-9-oxo-3-(3-phenylpropyl)-5-prop-2-enyl-3-azabicyclo[3.3.1]nonane-1-carboxylate
CID 11187819
ethyl 1-(2-phenylethylamino)cyclopentane-1-carboxylate
CID 152760490
ethyl 1-(3-phenylpropyl)pyrrolidine-3-carboxylate
CID 139211005
ethyl 1-(3-phenylpropyl)piperidine-3-carboxylate;hydrochloride
CID 6603291
ethyl 1-[3-(4-phenylphenyl)propyl]cyclobutane-1-carboxylate
CID 159021181
ethyl 4-[2-[4-(3-phenylpropyl)piperazin-1-yl]ethyl]benzoate
CID 11989461
butyl 1-benzylcyclohex-3-ene-1-carboxylate
CID 67113282
ethyl 4-(methylamino)-1-(2-phenylethyl)piperidine-4-carboxylate
CID 60791020
benzyl 1-butylcyclohex-3-ene-1-carboxylate
CID 67113420
3-amino-1-(4-phenylbutyl)pyrrolidine-3-carboxylic acid
CID 107325026
ethyl 1-(2-methylpyrazole-3-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate
CID 45245881

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,7R,8R)-7-hydroxy-10-(3-phenylpropyl)-10-azatricyclo[6.3.3.01,7]tetradec-4-ene-8-carboxylate?
The IUPAC name of ethyl (1S,7R,8R)-7-hydroxy-10-(3-phenylpropyl)-10-azatricyclo[6.3.3.01,7]tetradec-4-ene-8-carboxylate (CID 11843108) is ethyl (1S,7R,8R)-7-hydroxy-10-(3-phenylpropyl)-10-azatricyclo[6.3.3.01,7]tetradec-4-ene-8-carboxylate.
What is the SMILES notation for ethyl (1S,7R,8R)-7-hydroxy-10-(3-phenylpropyl)-10-azatricyclo[6.3.3.01,7]tetradec-4-ene-8-carboxylate?
The canonical SMILES for ethyl (1S,7R,8R)-7-hydroxy-10-(3-phenylpropyl)-10-azatricyclo[6.3.3.01,7]tetradec-4-ene-8-carboxylate is CCOC(=O)[C@@]12CCC[C@]3(CCC=CC[C@@]31O)CN(CCCc1ccccc1)C2.
What is the InChIKey of ethyl (1S,7R,8R)-7-hydroxy-10-(3-phenylpropyl)-10-azatricyclo[6.3.3.01,7]tetradec-4-ene-8-carboxylate?
The InChIKey is CYFWQFWKZLSGIO-DSNGMDLFSA-N. The full InChI is InChI=1S/C25H35NO3/c1-2-29-22(27)24-16-10-15-23(14-7-4-8-17-25(23,24)28)19-26(20-24)18-9-13-21-11-5-3-6-12-21/h3-6,8,11-12,28H,2,7,9-10,13-20H2,1H3/t23-,24+,25-/m1/s1.
What are the key properties of ethyl (1S,7R,8R)-7-hydroxy-10-(3-phenylpropyl)-10-azatricyclo[6.3.3.01,7]tetradec-4-ene-8-carboxylate?
ethyl (1S,7R,8R)-7-hydroxy-10-(3-phenylpropyl)-10-azatricyclo[6.3.3.01,7]tetradec-4-ene-8-carboxylate has a molecular weight of 397.56 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,7R,8R)-7-hydroxy-10-(3-phenylpropyl)-10-azatricyclo[6.3.3.01,7]tetradec-4-ene-8-carboxylate is sourced from PubChem (CID 11843108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).