(1R,7S)-4-[3-[4-(furan-2-carbonyl)piperazin-1-yl]propoxy]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C21H25N3O5 — CID 44516170

IUPAC(1R,7S)-4-[3-[4-(furan-2-carbonyl)piperazin-1-yl]propoxy]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C(c1ccco1)N1CCN(CCCON2C(=O)C3C(C2=O)[C@H]2C=C[C@@H]3C2)CC1
InChIInChI=1S/C21H25N3O5/c25-19(16-3-1-11-28-16)23-9-7-22(8-10-23)6-2-12-29-24-20(26)17-14-4-5-15(13-14)18(17)21(24)27/h1,3-5,11,14-15,17-18H,2,6-10,12-13H2/t14-,15+,17?,18?
InChIKeyBFWXOOVENAUXEB-BXXOZEPKSA-N
MW399.45 g/mol
LogP1.17
Rot. Bonds6

About (1R,7S)-4-[3-[4-(furan-2-carbonyl)piperazin-1-yl]propoxy]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1R,7S)-4-[3-[4-(furan-2-carbonyl)piperazin-1-yl]propoxy]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 44516170) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is (1R,7S)-4-[3-[4-(furan-2-carbonyl)piperazin-1-yl]propoxy]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,7S)-4-[3-[4-(furan-2-carbonyl)piperazin-1-yl]propoxy]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID44516170
Molecular FormulaC21H25N3O5
Molecular Weight399.45 g/mol
Exact Mass399.18
IUPAC Name(1R,7S)-4-[3-[4-(furan-2-carbonyl)piperazin-1-yl]propoxy]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C(c1ccco1)N1CCN(CCCON2C(=O)C3C(C2=O)[C@H]2C=C[C@@H]3C2)CC1
InChIInChI=1S/C21H25N3O5/c25-19(16-3-1-11-28-16)23-9-7-22(8-10-23)6-2-12-29-24-20(26)17-14-4-5-15(13-14)18(17)21(24)27/h1,3-5,11,14-15,17-18H,2,6-10,12-13H2/t14-,15+,17?,18?
InChIKeyBFWXOOVENAUXEB-BXXOZEPKSA-N
XLogP1.17
TPSA83.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

furan-2-yl-[4-(2-methoxyethyl)piperazin-1-yl]methanone
CID 113073228
[4-(4-aminobutyl)-1,4-diazepan-1-yl]-(furan-2-yl)methanone
CID 43251904
[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] furan-2-carboxylate
CID 124578412
furan-2-yl-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 94897133
4-[4-(furan-2-carbonyl)piperazin-1-yl]butan-2-one
CID 82131455
1-[4-(2-aminoethyl)piperazin-1-yl]-2-[4-(furan-2-carbonyl)piperazin-1-yl]ethane-1,2-dione
CID 108518065
[4-(3-ethyl-3-methylpentyl)piperazin-1-yl]-(furan-2-yl)methanone
CID 71096247
[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 78789988
N-[2-[4-(furan-2-carbonyl)piperazin-1-yl]ethyl]furan-2-carboxamide
CID 4051467
(1S,2S,3R,4S)-3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18557845
3-[2-[4-(furan-2-carbonyl)piperazin-1-yl]ethoxy]-2-methylpyran-4-one
CID 162657390
2-[4-(furan-2-carbonyl)piperazin-1-yl]ethyl (Z)-3-aminobut-2-enoate
CID 70416273

Frequently Asked Questions

What is the IUPAC name of (1R,7S)-4-[3-[4-(furan-2-carbonyl)piperazin-1-yl]propoxy]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,7S)-4-[3-[4-(furan-2-carbonyl)piperazin-1-yl]propoxy]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 44516170) is (1R,7S)-4-[3-[4-(furan-2-carbonyl)piperazin-1-yl]propoxy]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,7S)-4-[3-[4-(furan-2-carbonyl)piperazin-1-yl]propoxy]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,7S)-4-[3-[4-(furan-2-carbonyl)piperazin-1-yl]propoxy]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C(c1ccco1)N1CCN(CCCON2C(=O)C3C(C2=O)[C@H]2C=C[C@@H]3C2)CC1.
What is the InChIKey of (1R,7S)-4-[3-[4-(furan-2-carbonyl)piperazin-1-yl]propoxy]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is BFWXOOVENAUXEB-BXXOZEPKSA-N. The full InChI is InChI=1S/C21H25N3O5/c25-19(16-3-1-11-28-16)23-9-7-22(8-10-23)6-2-12-29-24-20(26)17-14-4-5-15(13-14)18(17)21(24)27/h1,3-5,11,14-15,17-18H,2,6-10,12-13H2/t14-,15+,17?,18?.
What are the key properties of (1R,7S)-4-[3-[4-(furan-2-carbonyl)piperazin-1-yl]propoxy]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,7S)-4-[3-[4-(furan-2-carbonyl)piperazin-1-yl]propoxy]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 399.45 g/mol, XLogP of 1.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7S)-4-[3-[4-(furan-2-carbonyl)piperazin-1-yl]propoxy]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 44516170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).