(1R,2S,6S,7R)-4-[3-(4-phenylpiperazine-1-carbonyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C26H25N3O3 — CID 98130118

IUPAC(1R,2S,6S,7R)-4-[3-(4-phenylpiperazine-1-carbonyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C(c1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)c1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C26H25N3O3/c30-24(28-13-11-27(12-14-28)20-6-2-1-3-7-20)19-5-4-8-21(16-19)29-25(31)22-17-9-10-18(15-17)23(22)26(29)32/h1-10,16-18,22-23H,11-15H2/t17-,18-,22-,23-/m0/s1
InChIKeyJDCBJHNAWMIKLP-PTRHGPIFSA-N
MW427.50 g/mol
LogP2.96
Rot. Bonds3

About (1R,2S,6S,7R)-4-[3-(4-phenylpiperazine-1-carbonyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1R,2S,6S,7R)-4-[3-(4-phenylpiperazine-1-carbonyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 98130118) has the molecular formula C26H25N3O3 and a molecular weight of 427.50 g/mol. Its IUPAC name is (1R,2S,6S,7R)-4-[3-(4-phenylpiperazine-1-carbonyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6S,7R)-4-[3-(4-phenylpiperazine-1-carbonyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID98130118
Molecular FormulaC26H25N3O3
Molecular Weight427.50 g/mol
Exact Mass427.19
IUPAC Name(1R,2S,6S,7R)-4-[3-(4-phenylpiperazine-1-carbonyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C(c1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)c1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C26H25N3O3/c30-24(28-13-11-27(12-14-28)20-6-2-1-3-7-20)19-5-4-8-21(16-19)29-25(31)22-17-9-10-18(15-17)23(22)26(29)32/h1-10,16-18,22-23H,11-15H2/t17-,18-,22-,23-/m0/s1
InChIKeyJDCBJHNAWMIKLP-PTRHGPIFSA-N
XLogP2.96
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,6S,7R)-4-[3-(4-phenylpiperazine-1-carbonyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98130117
(1R,2S,6S,7R)-4-[3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98141423
(1R,2R,6S,7R)-4-[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98141420
(1R,2R,6S,7S)-4-[3-(4-methylpiperidine-1-carbonyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 1217050
3-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 18389050
(1R,2R,6R,7R)-4-[3-[(3S)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 129424521
(3aS,4R,7aR)-2-[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 129424531
(1R,2S,6R,7S)-4-[3-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 99723273
(1R,2S,6S,7R)-4-[3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98118776
3-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]benzoic acid
CID 11888717
(1S,2R,6S,7S,8R,10R)-4-[3-(piperidine-1-carbonyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124720185
(1R,2S,6R,7R,8S,10S)-4-[3-(azepane-1-carbonyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98278112

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7R)-4-[3-(4-phenylpiperazine-1-carbonyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,2S,6S,7R)-4-[3-(4-phenylpiperazine-1-carbonyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 98130118) is (1R,2S,6S,7R)-4-[3-(4-phenylpiperazine-1-carbonyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2S,6S,7R)-4-[3-(4-phenylpiperazine-1-carbonyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2S,6S,7R)-4-[3-(4-phenylpiperazine-1-carbonyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C(c1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)c1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of (1R,2S,6S,7R)-4-[3-(4-phenylpiperazine-1-carbonyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is JDCBJHNAWMIKLP-PTRHGPIFSA-N. The full InChI is InChI=1S/C26H25N3O3/c30-24(28-13-11-27(12-14-28)20-6-2-1-3-7-20)19-5-4-8-21(16-19)29-25(31)22-17-9-10-18(15-17)23(22)26(29)32/h1-10,16-18,22-23H,11-15H2/t17-,18-,22-,23-/m0/s1.
What are the key properties of (1R,2S,6S,7R)-4-[3-(4-phenylpiperazine-1-carbonyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2S,6S,7R)-4-[3-(4-phenylpiperazine-1-carbonyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 427.50 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,7R)-4-[3-(4-phenylpiperazine-1-carbonyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 98130118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).