[(1S)-3-ethenyl-2-[2-(2-naphthalen-2-ylethylamino)ethyl]cyclobutyl] 1-phenylcycloheptane-1-carboxylate

C34H41NO2 — CID 88997988

IUPAC[(1S)-3-ethenyl-2-[2-(2-naphthalen-2-ylethylamino)ethyl]cyclobutyl] 1-phenylcycloheptane-1-carboxylate
SMILESC=CC1C[C@H](OC(=O)C2(c3ccccc3)CCCCCC2)C1CCNCCc1ccc2ccccc2c1
InChIInChI=1S/C34H41NO2/c1-2-27-25-32(37-33(36)34(20-10-3-4-11-21-34)30-14-6-5-7-15-30)31(27)19-23-35-22-18-26-16-17-28-12-8-9-13-29(28)24-26/h2,5-9,12-17,24,27,31-32,35H,1,3-4,10-11,18-23,25H2/t27?,31?,32-/m0/s1
InChIKeyISFASONDLUDROD-SPSRHUBNSA-N
MW495.71 g/mol
LogP7.39
Rot. Bonds10

About [(1S)-3-ethenyl-2-[2-(2-naphthalen-2-ylethylamino)ethyl]cyclobutyl] 1-phenylcycloheptane-1-carboxylate

[(1S)-3-ethenyl-2-[2-(2-naphthalen-2-ylethylamino)ethyl]cyclobutyl] 1-phenylcycloheptane-1-carboxylate (PubChem CID 88997988) has the molecular formula C34H41NO2 and a molecular weight of 495.71 g/mol. Its IUPAC name is [(1S)-3-ethenyl-2-[2-(2-naphthalen-2-ylethylamino)ethyl]cyclobutyl] 1-phenylcycloheptane-1-carboxylate.

Molecular Properties

Compound Name[(1S)-3-ethenyl-2-[2-(2-naphthalen-2-ylethylamino)ethyl]cyclobutyl] 1-phenylcycloheptane-1-carboxylate
PubChem CID88997988
Molecular FormulaC34H41NO2
Molecular Weight495.71 g/mol
Exact Mass495.31
IUPAC Name[(1S)-3-ethenyl-2-[2-(2-naphthalen-2-ylethylamino)ethyl]cyclobutyl] 1-phenylcycloheptane-1-carboxylate
SMILESC=CC1C[C@H](OC(=O)C2(c3ccccc3)CCCCCC2)C1CCNCCc1ccc2ccccc2c1
InChIInChI=1S/C34H41NO2/c1-2-27-25-32(37-33(36)34(20-10-3-4-11-21-34)30-14-6-5-7-15-30)31(27)19-23-35-22-18-26-16-17-28-12-8-9-13-29(28)24-26/h2,5-9,12-17,24,27,31-32,35H,1,3-4,10-11,18-23,25H2/t27?,31?,32-/m0/s1
InChIKeyISFASONDLUDROD-SPSRHUBNSA-N
XLogP7.39
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.71
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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[(1S)-3-ethenyl-2-[2-[[2-oxo-2-(pyrazin-2-ylamino)ethyl]amino]ethyl]cyclobutyl] 1-phenylcyclopentane-1-carboxylate
CID 88997962
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CID 115218333
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CID 143894056
[3-methylidene-2-[2-(2-naphthalen-2-ylethylamino)ethyl]cyclobutyl] 2-ethyl-2-phenylhexanoate
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cyclohexyl 1-phenylcyclohexane-1-carboxylate
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CID 4682158
[(8S)-4-azabicyclo[5.2.0]nonan-8-yl] 1-phenylcyclohexane-1-carboxylate
CID 71101523
[(3R)-1-[2-oxo-2-(3-phenylpropylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate
CID 24991097
N-(2-naphthalen-2-ylethyl)formamide
CID 12581518
[(3R)-1-[2-(2-phenylethoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of [(1S)-3-ethenyl-2-[2-(2-naphthalen-2-ylethylamino)ethyl]cyclobutyl] 1-phenylcycloheptane-1-carboxylate?
The IUPAC name of [(1S)-3-ethenyl-2-[2-(2-naphthalen-2-ylethylamino)ethyl]cyclobutyl] 1-phenylcycloheptane-1-carboxylate (CID 88997988) is [(1S)-3-ethenyl-2-[2-(2-naphthalen-2-ylethylamino)ethyl]cyclobutyl] 1-phenylcycloheptane-1-carboxylate.
What is the SMILES notation for [(1S)-3-ethenyl-2-[2-(2-naphthalen-2-ylethylamino)ethyl]cyclobutyl] 1-phenylcycloheptane-1-carboxylate?
The canonical SMILES for [(1S)-3-ethenyl-2-[2-(2-naphthalen-2-ylethylamino)ethyl]cyclobutyl] 1-phenylcycloheptane-1-carboxylate is C=CC1C[C@H](OC(=O)C2(c3ccccc3)CCCCCC2)C1CCNCCc1ccc2ccccc2c1.
What is the InChIKey of [(1S)-3-ethenyl-2-[2-(2-naphthalen-2-ylethylamino)ethyl]cyclobutyl] 1-phenylcycloheptane-1-carboxylate?
The InChIKey is ISFASONDLUDROD-SPSRHUBNSA-N. The full InChI is InChI=1S/C34H41NO2/c1-2-27-25-32(37-33(36)34(20-10-3-4-11-21-34)30-14-6-5-7-15-30)31(27)19-23-35-22-18-26-16-17-28-12-8-9-13-29(28)24-26/h2,5-9,12-17,24,27,31-32,35H,1,3-4,10-11,18-23,25H2/t27?,31?,32-/m0/s1.
What are the key properties of [(1S)-3-ethenyl-2-[2-(2-naphthalen-2-ylethylamino)ethyl]cyclobutyl] 1-phenylcycloheptane-1-carboxylate?
[(1S)-3-ethenyl-2-[2-(2-naphthalen-2-ylethylamino)ethyl]cyclobutyl] 1-phenylcycloheptane-1-carboxylate has a molecular weight of 495.71 g/mol, XLogP of 7.39, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-3-ethenyl-2-[2-(2-naphthalen-2-ylethylamino)ethyl]cyclobutyl] 1-phenylcycloheptane-1-carboxylate is sourced from PubChem (CID 88997988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).