[2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate

C26H35NO4 — CID 50937588

IUPAC[2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
SMILESCc1cc(C(=O)COC(=O)C2C[C@@H]3CCC[C@@H](C2)C3=O)c(C)n1CCC1=CCCCC1
InChIInChI=1S/C26H35NO4/c1-17-13-23(18(2)27(17)12-11-19-7-4-3-5-8-19)24(28)16-31-26(30)22-14-20-9-6-10-21(15-22)25(20)29/h7,13,20-22H,3-6,8-12,14-16H2,1-2H3/t20-,21-/m0/s1
InChIKeyMBWRCTFLUJRNOV-SFTDATJTSA-N
MW425.57 g/mol
LogP5.12
Rot. Bonds7

About [2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate

[2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 50937588) has the molecular formula C26H35NO4 and a molecular weight of 425.57 g/mol. Its IUPAC name is [2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Name[2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
PubChem CID50937588
Molecular FormulaC26H35NO4
Molecular Weight425.57 g/mol
Exact Mass425.26
IUPAC Name[2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
SMILESCc1cc(C(=O)COC(=O)C2C[C@@H]3CCC[C@@H](C2)C3=O)c(C)n1CCC1=CCCCC1
InChIInChI=1S/C26H35NO4/c1-17-13-23(18(2)27(17)12-11-19-7-4-3-5-8-19)24(28)16-31-26(30)22-14-20-9-6-10-21(15-22)25(20)29/h7,13,20-22H,3-6,8-12,14-16H2,1-2H3/t20-,21-/m0/s1
InChIKeyMBWRCTFLUJRNOV-SFTDATJTSA-N
XLogP5.12
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.57
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate with MolForge

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Related Compounds

[2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] adamantane-1-carboxylate
CID 7873753
[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] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
CID 24579198
[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-(2,5-dimethylphenyl)-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 7187050
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-(tert-butylamino)-2-oxoethyl]-[2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-methylazanium
CID 8767096
1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrole-3-carbaldehyde
CID 82289311
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 42983263
2-amino-6-[2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylpyridin-1-ium-3,5-dicarbonitrile
CID 8004114

Frequently Asked Questions

What is the IUPAC name of [2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of [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) is [2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for [2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for [2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate is Cc1cc(C(=O)COC(=O)C2C[C@@H]3CCC[C@@H](C2)C3=O)c(C)n1CCC1=CCCCC1.
What is the InChIKey of [2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is MBWRCTFLUJRNOV-SFTDATJTSA-N. The full InChI is InChI=1S/C26H35NO4/c1-17-13-23(18(2)27(17)12-11-19-7-4-3-5-8-19)24(28)16-31-26(30)22-14-20-9-6-10-21(15-22)25(20)29/h7,13,20-22H,3-6,8-12,14-16H2,1-2H3/t20-,21-/m0/s1.
What are the key properties of [2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
[2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 425.57 g/mol, XLogP of 5.12, 7 rotatable bonds, 0 hydrogen bond donors, and 5 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] (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 50937588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).