2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethanone

C20H30N2O2 — CID 70737550

IUPAC2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethanone
SMILESO=C(C[C@@H]1C[C@@H]2C=C[C@H]1C2)N1CCC(C(=O)N2CCCCC2)CC1
InChIInChI=1S/C20H30N2O2/c23-19(14-18-13-15-4-5-17(18)12-15)21-10-6-16(7-11-21)20(24)22-8-2-1-3-9-22/h4-5,15-18H,1-3,6-14H2/t15-,17+,18+/m1/s1
InChIKeyBXZAXKIRUWQCMG-NJAFHUGGSA-N
MW330.47 g/mol
LogP2.84
Rot. Bonds3

About 2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethanone

2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethanone (PubChem CID 70737550) has the molecular formula C20H30N2O2 and a molecular weight of 330.47 g/mol. Its IUPAC name is 2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethanone
PubChem CID70737550
Molecular FormulaC20H30N2O2
Molecular Weight330.47 g/mol
Exact Mass330.23
IUPAC Name2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethanone
SMILESO=C(C[C@@H]1C[C@@H]2C=C[C@H]1C2)N1CCC(C(=O)N2CCCCC2)CC1
InChIInChI=1S/C20H30N2O2/c23-19(14-18-13-15-4-5-17(18)12-15)21-10-6-16(7-11-21)20(24)22-8-2-1-3-9-22/h4-5,15-18H,1-3,6-14H2/t15-,17+,18+/m1/s1
InChIKeyBXZAXKIRUWQCMG-NJAFHUGGSA-N
XLogP2.84
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethanone with MolForge

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Related Compounds

1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-cyclohexylethanone
CID 134029886
1-(azepan-1-yl)-2-[1-(cyclohexanecarbonyl)piperidin-4-yl]ethanone
CID 46295186
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-chloroethanone
CID 52908095
1-[4-(piperidine-1-carbonyl)piperidin-1-yl]propan-1-one
CID 113003020
[1-[2-(2-bicyclo[2.2.1]hept-5-enyl)acetyl]-4-(hydroxymethyl)piperidin-4-yl]methyl hypoiodite
CID 155089059
[4-(azepane-1-carbonyl)piperidin-1-yl]-cyclopentylmethanone
CID 134029844
2-[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid
CID 102120201
2-cyclohexyloxy-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone
CID 87000800
1-[4-(1-chloropiperidine-4-carbonyl)piperazin-1-yl]-2-cyclohexylethanone
CID 58615983
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-phenylethanone
CID 113005998
2-[(1R)-cyclopent-2-en-1-yl]-1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]ethanone
CID 99705972
cyclohexyl(piperidin-1-yl)methanone
CID 12760854

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethanone (CID 70737550) is 2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethanone is O=C(C[C@@H]1C[C@@H]2C=C[C@H]1C2)N1CCC(C(=O)N2CCCCC2)CC1.
What is the InChIKey of 2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethanone?
The InChIKey is BXZAXKIRUWQCMG-NJAFHUGGSA-N. The full InChI is InChI=1S/C20H30N2O2/c23-19(14-18-13-15-4-5-17(18)12-15)21-10-6-16(7-11-21)20(24)22-8-2-1-3-9-22/h4-5,15-18H,1-3,6-14H2/t15-,17+,18+/m1/s1.
What are the key properties of 2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethanone?
2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethanone has a molecular weight of 330.47 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 70737550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).