(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

C27H27N3O4 — CID 98141423

IUPAC(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
SMILESCOc1ccc(N2CCN(C(=O)c3cccc(N4C(=O)[C@@H]5[C@@H](C4=O)[C@H]4C=C[C@H]5C4)c3)CC2)cc1
InChIInChI=1S/C27H27N3O4/c1-34-22-9-7-20(8-10-22)28-11-13-29(14-12-28)25(31)19-3-2-4-21(16-19)30-26(32)23-17-5-6-18(15-17)24(23)27(30)33/h2-10,16-18,23-24H,11-15H2,1H3/t17-,18-,23-,24-/m0/s1
InChIKeyRWWCJONYWYADSM-MQQADFIWSA-N
MW457.53 g/mol
LogP2.97
Rot. Bonds4

About (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

(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 (PubChem CID 98141423) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98141423
Molecular FormulaC27H27N3O4
Molecular Weight457.53 g/mol
Exact Mass457.20
IUPAC Name(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
SMILESCOc1ccc(N2CCN(C(=O)c3cccc(N4C(=O)[C@@H]5[C@@H](C4=O)[C@H]4C=C[C@H]5C4)c3)CC2)cc1
InChIInChI=1S/C27H27N3O4/c1-34-22-9-7-20(8-10-22)28-11-13-29(14-12-28)25(31)19-3-2-4-21(16-19)30-26(32)23-17-5-6-18(15-17)24(23)27(30)33/h2-10,16-18,23-24H,11-15H2,1H3/t17-,18-,23-,24-/m0/s1
InChIKeyRWWCJONYWYADSM-MQQADFIWSA-N
XLogP2.97
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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-phenylpiperazine-1-carbonyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98130118
(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
(1S,2S,6S,7S)-4-(3-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23306234
(1S,2S,6S,7S)-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23306216
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoic acid
CID 2831238
(1R,2R,6R,7R)-4-(3-acetylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124713521
[4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] 3-methoxybenzoate
CID 23306505
(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
(3-methoxyphenyl)-[4-[4-(4-methylpiperidin-1-yl)phenyl]piperazin-1-yl]methanone
CID 113079051

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(N2CCN(C(=O)c3cccc(N4C(=O)[C@@H]5[C@@H](C4=O)[C@H]4C=C[C@H]5C4)c3)CC2)cc1.
What is the InChIKey of (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?
The InChIKey is RWWCJONYWYADSM-MQQADFIWSA-N. The full InChI is InChI=1S/C27H27N3O4/c1-34-22-9-7-20(8-10-22)28-11-13-29(14-12-28)25(31)19-3-2-4-21(16-19)30-26(32)23-17-5-6-18(15-17)24(23)27(30)33/h2-10,16-18,23-24H,11-15H2,1H3/t17-,18-,23-,24-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 457.53 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 98141423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).