[2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] adamantane-1-carboxylate

C27H37NO3 — CID 7873753

IUPAC[2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] adamantane-1-carboxylate
SMILESCc1cc(C(=O)COC(=O)C23CC4CC(CC(C4)C2)C3)c(C)n1CCC1=CCCCC1
InChIInChI=1S/C27H37NO3/c1-18-10-24(19(2)28(18)9-8-20-6-4-3-5-7-20)25(29)17-31-26(30)27-14-21-11-22(15-27)13-23(12-21)16-27/h6,10,21-23H,3-5,7-9,11-17H2,1-2H3
InChIKeyFOSDNQBKWMWYMV-UHFFFAOYSA-N
MW423.60 g/mol
LogP5.94
Rot. Bonds7

About [2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] adamantane-1-carboxylate

[2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] adamantane-1-carboxylate (PubChem CID 7873753) has the molecular formula C27H37NO3 and a molecular weight of 423.60 g/mol. Its IUPAC name is [2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] adamantane-1-carboxylate
PubChem CID7873753
Molecular FormulaC27H37NO3
Molecular Weight423.60 g/mol
Exact Mass423.28
IUPAC Name[2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] adamantane-1-carboxylate
SMILESCc1cc(C(=O)COC(=O)C23CC4CC(CC(C4)C2)C3)c(C)n1CCC1=CCCCC1
InChIInChI=1S/C27H37NO3/c1-18-10-24(19(2)28(18)9-8-20-6-4-3-5-7-20)25(29)17-31-26(30)27-14-21-11-22(15-27)13-23(12-21)16-27/h6,10,21-23H,3-5,7-9,11-17H2,1-2H3
InChIKeyFOSDNQBKWMWYMV-UHFFFAOYSA-N
XLogP5.94
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.60
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] adamantane-1-carboxylate
CID 7514403
[2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 50937588
[2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,4-dihydroxybenzoate
CID 7870750
[2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 7549403
2-chloro-1-[1-[2-(cyclopenten-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 114153785
[2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
CID 24579198
1-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(2-nitrophenoxy)ethanone
CID 7858940
[2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(3,4-dimethoxybenzoyl)amino]acetate
CID 42983651
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
CID 4236696
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (5R,7R)-3-bromoadamantane-1-carboxylate
CID 98306487
1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrole-3-carbaldehyde
CID 82289311
[2-(tert-butylamino)-2-oxoethyl]-[2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-methylazanium
CID 8767096

Frequently Asked Questions

What is the IUPAC name of [2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] adamantane-1-carboxylate?
The IUPAC name of [2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] adamantane-1-carboxylate (CID 7873753) is [2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] adamantane-1-carboxylate.
What is the SMILES notation for [2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] adamantane-1-carboxylate?
The canonical SMILES for [2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] adamantane-1-carboxylate is Cc1cc(C(=O)COC(=O)C23CC4CC(CC(C4)C2)C3)c(C)n1CCC1=CCCCC1.
What is the InChIKey of [2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] adamantane-1-carboxylate?
The InChIKey is FOSDNQBKWMWYMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO3/c1-18-10-24(19(2)28(18)9-8-20-6-4-3-5-7-20)25(29)17-31-26(30)27-14-21-11-22(15-27)13-23(12-21)16-27/h6,10,21-23H,3-5,7-9,11-17H2,1-2H3.
What are the key properties of [2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] adamantane-1-carboxylate?
[2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] adamantane-1-carboxylate has a molecular weight of 423.60 g/mol, XLogP of 5.94, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] adamantane-1-carboxylate is sourced from PubChem (CID 7873753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).