3-[1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidin-4-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one

C24H41N3O — CID 29258444

IUPAC3-[1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidin-4-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one
SMILESCCN1CCN(C(=O)CCC2CCN(CC3=CC[C@H]4C[C@@H]3C4(C)C)CC2)CC1
InChIInChI=1S/C24H41N3O/c1-4-25-13-15-27(16-14-25)23(28)8-5-19-9-11-26(12-10-19)18-20-6-7-21-17-22(20)24(21,2)3/h6,19,21-22H,4-5,7-18H2,1-3H3/t21-,22-/m0/s1
InChIKeySBHQOIMSZQZWTF-VXKWHMMOSA-N
MW387.61 g/mol
LogP3.64
Rot. Bonds6

About 3-[1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidin-4-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one

3-[1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidin-4-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one (PubChem CID 29258444) has the molecular formula C24H41N3O and a molecular weight of 387.61 g/mol. Its IUPAC name is 3-[1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidin-4-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidin-4-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one
PubChem CID29258444
Molecular FormulaC24H41N3O
Molecular Weight387.61 g/mol
Exact Mass387.32
IUPAC Name3-[1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidin-4-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one
SMILESCCN1CCN(C(=O)CCC2CCN(CC3=CC[C@H]4C[C@@H]3C4(C)C)CC2)CC1
InChIInChI=1S/C24H41N3O/c1-4-25-13-15-27(16-14-25)23(28)8-5-19-9-11-26(12-10-19)18-20-6-7-21-17-22(20)24(21,2)3/h6,19,21-22H,4-5,7-18H2,1-3H3/t21-,22-/m0/s1
InChIKeySBHQOIMSZQZWTF-VXKWHMMOSA-N
XLogP3.64
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.61
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidin-4-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one with MolForge

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Related Compounds

1'-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidine
CID 16190328
4-[3-(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-piperidinyl)propanoyl]morpholine
CID 25365428
3-[1-[2-(Cyclohexen-1-yl)acetyl]piperidin-4-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 26324048
3-[1-(Cyclohexene-1-carbonyl)piperidin-4-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 28356482
6-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-1-[(4-methyl-1,4-diazepan-1-yl)carbonyl]-6-azaspiro[2.5]octane
CID 45201757
1-{3-[1-(3-Cyclohexen-1-ylmethyl)-4-piperidinyl]propanoyl}-4-ethylpiperazine
CID 45236580
(1S,2R,7S,8R)-4,10-dihexyl-2,11-dimethyl-4,10-diazatricyclo[6.2.2.02,7]dodec-11-en-9-one
CID 11047010
1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-6-(4-methylpiperidin-1-yl)hexane-1,6-dione
CID 66794251
1,6-bis(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)hexane-1,6-dione
CID 66794451
1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-6-(3,5-dimethylpiperidin-1-yl)hexane-1,6-dione
CID 66794958
1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-6-(3-methylpiperidin-1-yl)hexane-1,6-dione
CID 66795195
1-[4-(2-Cyclobutylideneethyl)piperazin-1-yl]-2-ethyloctan-1-one
CID 134591316

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidin-4-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-[1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidin-4-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one (CID 29258444) is 3-[1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidin-4-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-[1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidin-4-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-[1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidin-4-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one is CCN1CCN(C(=O)CCC2CCN(CC3=CC[C@H]4C[C@@H]3C4(C)C)CC2)CC1.
What is the InChIKey of 3-[1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidin-4-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one?
The InChIKey is SBHQOIMSZQZWTF-VXKWHMMOSA-N. The full InChI is InChI=1S/C24H41N3O/c1-4-25-13-15-27(16-14-25)23(28)8-5-19-9-11-26(12-10-19)18-20-6-7-21-17-22(20)24(21,2)3/h6,19,21-22H,4-5,7-18H2,1-3H3/t21-,22-/m0/s1.
What are the key properties of 3-[1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidin-4-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one?
3-[1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidin-4-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one has a molecular weight of 387.61 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidin-4-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 29258444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).