[3-[(1S,4S,5R)-4-[(dimethylamino)methyl]-3-bicyclo[3.2.1]oct-2-enyl]phenyl] cyclohexa-1,5-diene-1-carboxylate

C24H29NO2 — CID 122605758

IUPAC[3-[(1S,4S,5R)-4-[(dimethylamino)methyl]-3-bicyclo[3.2.1]oct-2-enyl]phenyl] cyclohexa-1,5-diene-1-carboxylate
SMILESCN(C)C[C@@H]1C(c2cccc(OC(=O)C3=CCCC=C3)c2)=C[C@H]2CC[C@@H]1C2
InChIInChI=1S/C24H29NO2/c1-25(2)16-23-20-12-11-17(13-20)14-22(23)19-9-6-10-21(15-19)27-24(26)18-7-4-3-5-8-18/h4,6-10,14-15,17,20,23H,3,5,11-13,16H2,1-2H3/t17-,20+,23-/m0/s1
InChIKeyIKVKYROGDKLXDR-WGGBDISSSA-N
MW363.50 g/mol
LogP4.86
Rot. Bonds5

About [3-[(1S,4S,5R)-4-[(dimethylamino)methyl]-3-bicyclo[3.2.1]oct-2-enyl]phenyl] cyclohexa-1,5-diene-1-carboxylate

[3-[(1S,4S,5R)-4-[(dimethylamino)methyl]-3-bicyclo[3.2.1]oct-2-enyl]phenyl] cyclohexa-1,5-diene-1-carboxylate (PubChem CID 122605758) has the molecular formula C24H29NO2 and a molecular weight of 363.50 g/mol. Its IUPAC name is [3-[(1S,4S,5R)-4-[(dimethylamino)methyl]-3-bicyclo[3.2.1]oct-2-enyl]phenyl] cyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Name[3-[(1S,4S,5R)-4-[(dimethylamino)methyl]-3-bicyclo[3.2.1]oct-2-enyl]phenyl] cyclohexa-1,5-diene-1-carboxylate
PubChem CID122605758
Molecular FormulaC24H29NO2
Molecular Weight363.50 g/mol
Exact Mass363.22
IUPAC Name[3-[(1S,4S,5R)-4-[(dimethylamino)methyl]-3-bicyclo[3.2.1]oct-2-enyl]phenyl] cyclohexa-1,5-diene-1-carboxylate
SMILESCN(C)C[C@@H]1C(c2cccc(OC(=O)C3=CCCC=C3)c2)=C[C@H]2CC[C@@H]1C2
InChIInChI=1S/C24H29NO2/c1-25(2)16-23-20-12-11-17(13-20)14-22(23)19-9-6-10-21(15-19)27-24(26)18-7-4-3-5-8-18/h4,6-10,14-15,17,20,23H,3,5,11-13,16H2,1-2H3/t17-,20+,23-/m0/s1
InChIKeyIKVKYROGDKLXDR-WGGBDISSSA-N
XLogP4.86
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S)-3-(3-methoxyphenyl)-2-bicyclo[3.2.1]oct-3-enyl]-N,N-dimethylmethanamine
CID 140615931
(1S,2R,5S)-3-(3-methoxyphenyl)-N,N-dimethylbicyclo[3.2.1]oct-3-en-2-amine
CID 129404207
[3-[6-[(dimethylamino)methyl]cyclohexen-1-yl]phenyl] 2-[1-[(ethoxycarbonylamino)methyl]cyclohexyl]acetate
CID 54588089
[3-[6-[3-(3-acetyloxyphenyl)-2-cyclohexa-1,5-dien-1-ylquinoxalin-6-yl]-3-phenylquinoxalin-2-yl]phenyl] acetate
CID 143739646
1-(3-cyclohexa-1,5-dien-1-ylphenyl)ethanone
CID 126694355
bis(3-methylphenyl) bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
CID 142747872
2-(3-methylphenyl)bicyclo[2.2.1]hept-2-ene
CID 54093504
3-[(6S)-6-[(dimethylamino)methyl]cyclohexen-1-yl]phenol
CID 54494508
[3-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] acetate
CID 11881589
(3-benzoyl-5-methylphenyl)-cyclohexa-1,5-dien-1-ylmethanone
CID 144619671
(E)-4-[3-[2-[(dimethylamino)methyl]cyclohexyl]phenoxy]-4-oxobut-2-enoic acid
CID 67132875
5-(3-methoxyphenyl)bicyclo[2.2.2]oct-5-en-2-ol
CID 141218272

Frequently Asked Questions

What is the IUPAC name of [3-[(1S,4S,5R)-4-[(dimethylamino)methyl]-3-bicyclo[3.2.1]oct-2-enyl]phenyl] cyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of [3-[(1S,4S,5R)-4-[(dimethylamino)methyl]-3-bicyclo[3.2.1]oct-2-enyl]phenyl] cyclohexa-1,5-diene-1-carboxylate (CID 122605758) is [3-[(1S,4S,5R)-4-[(dimethylamino)methyl]-3-bicyclo[3.2.1]oct-2-enyl]phenyl] cyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for [3-[(1S,4S,5R)-4-[(dimethylamino)methyl]-3-bicyclo[3.2.1]oct-2-enyl]phenyl] cyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for [3-[(1S,4S,5R)-4-[(dimethylamino)methyl]-3-bicyclo[3.2.1]oct-2-enyl]phenyl] cyclohexa-1,5-diene-1-carboxylate is CN(C)C[C@@H]1C(c2cccc(OC(=O)C3=CCCC=C3)c2)=C[C@H]2CC[C@@H]1C2.
What is the InChIKey of [3-[(1S,4S,5R)-4-[(dimethylamino)methyl]-3-bicyclo[3.2.1]oct-2-enyl]phenyl] cyclohexa-1,5-diene-1-carboxylate?
The InChIKey is IKVKYROGDKLXDR-WGGBDISSSA-N. The full InChI is InChI=1S/C24H29NO2/c1-25(2)16-23-20-12-11-17(13-20)14-22(23)19-9-6-10-21(15-19)27-24(26)18-7-4-3-5-8-18/h4,6-10,14-15,17,20,23H,3,5,11-13,16H2,1-2H3/t17-,20+,23-/m0/s1.
What are the key properties of [3-[(1S,4S,5R)-4-[(dimethylamino)methyl]-3-bicyclo[3.2.1]oct-2-enyl]phenyl] cyclohexa-1,5-diene-1-carboxylate?
[3-[(1S,4S,5R)-4-[(dimethylamino)methyl]-3-bicyclo[3.2.1]oct-2-enyl]phenyl] cyclohexa-1,5-diene-1-carboxylate has a molecular weight of 363.50 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1S,4S,5R)-4-[(dimethylamino)methyl]-3-bicyclo[3.2.1]oct-2-enyl]phenyl] cyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 122605758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).