(1R,2R,6R,7R)-4-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

C24H29N3O4 — CID 98521237

IUPAC(1R,2R,6R,7R)-4-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESCOc1cccc(N2CCN(C(=O)CCN3C(=O)[C@H]4[C@H](C3=O)[C@H]3C=C[C@H]4CC3)CC2)c1
InChIInChI=1S/C24H29N3O4/c1-31-19-4-2-3-18(15-19)25-11-13-26(14-12-25)20(28)9-10-27-23(29)21-16-5-6-17(8-7-16)22(21)24(27)30/h2-6,15-17,21-22H,7-14H2,1H3/t16-,17-,21+,22+/m0/s1
InChIKeyJHFNPOIGCNSFDX-PEYKTXOXSA-N
MW423.51 g/mol
LogP1.93
Rot. Bonds5

About (1R,2R,6R,7R)-4-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

(1R,2R,6R,7R)-4-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (PubChem CID 98521237) has the molecular formula C24H29N3O4 and a molecular weight of 423.51 g/mol. Its IUPAC name is (1R,2R,6R,7R)-4-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2R,6R,7R)-4-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
PubChem CID98521237
Molecular FormulaC24H29N3O4
Molecular Weight423.51 g/mol
Exact Mass423.22
IUPAC Name(1R,2R,6R,7R)-4-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESCOc1cccc(N2CCN(C(=O)CCN3C(=O)[C@H]4[C@H](C3=O)[C@H]3C=C[C@H]4CC3)CC2)c1
InChIInChI=1S/C24H29N3O4/c1-31-19-4-2-3-18(15-19)25-11-13-26(14-12-25)20(28)9-10-27-23(29)21-16-5-6-17(8-7-16)22(21)24(27)30/h2-6,15-17,21-22H,7-14H2,1H3/t16-,17-,21+,22+/m0/s1
InChIKeyJHFNPOIGCNSFDX-PEYKTXOXSA-N
XLogP1.93
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2R,6R,7R)-4-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione with MolForge

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Related Compounds

(3aR,7aS)-2-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 9372112
(1R,2S,6S,7R)-4-[3-[4-(4-nitrophenyl)piperazin-1-yl]-3-oxopropyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 98177219
4-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 46503184
(1R,2R,6S,7R)-4-[3-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-3-oxopropyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 98177234
3-(4-methoxyphenoxy)-1-[4-(3-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 8001578
(1S,2S,6S,7S)-4-(3-methoxyphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 100810508
(1R,2S,6S,7R)-4-(3-oxo-3-piperidin-1-ylpropyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 98304523
4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 4608305
2-(cyclopropylmethylamino)-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone;dihydrochloride
CID 119829431
2-(3-methoxyphenyl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone
CID 9372538
1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-methylbutan-1-one
CID 78768997
N-[6-[4-(3-methoxyphenyl)piperazin-1-yl]-6-oxohexyl]acetamide
CID 112789670

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,7R)-4-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The IUPAC name of (1R,2R,6R,7R)-4-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (CID 98521237) is (1R,2R,6R,7R)-4-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2R,6R,7R)-4-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The canonical SMILES for (1R,2R,6R,7R)-4-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is COc1cccc(N2CCN(C(=O)CCN3C(=O)[C@H]4[C@H](C3=O)[C@H]3C=C[C@H]4CC3)CC2)c1.
What is the InChIKey of (1R,2R,6R,7R)-4-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The InChIKey is JHFNPOIGCNSFDX-PEYKTXOXSA-N. The full InChI is InChI=1S/C24H29N3O4/c1-31-19-4-2-3-18(15-19)25-11-13-26(14-12-25)20(28)9-10-27-23(29)21-16-5-6-17(8-7-16)22(21)24(27)30/h2-6,15-17,21-22H,7-14H2,1H3/t16-,17-,21+,22+/m0/s1.
What are the key properties of (1R,2R,6R,7R)-4-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
(1R,2R,6R,7R)-4-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione has a molecular weight of 423.51 g/mol, XLogP of 1.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R,7R)-4-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is sourced from PubChem (CID 98521237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).