(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

C23H26N4O5 — CID 98177219

IUPAC(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
SMILESO=C(CCN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2CC1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C23H26N4O5/c28-19(25-13-11-24(12-14-25)17-5-7-18(8-6-17)27(31)32)9-10-26-22(29)20-15-1-2-16(4-3-15)21(20)23(26)30/h1-2,5-8,15-16,20-21H,3-4,9-14H2/t15-,16-,20-,21-/m0/s1
InChIKeyXTTZGPCMYQSQLO-LRGYGIHKSA-N
MW438.48 g/mol
LogP1.83
Rot. Bonds5

About (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

(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 (PubChem CID 98177219) has the molecular formula C23H26N4O5 and a molecular weight of 438.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98177219
Molecular FormulaC23H26N4O5
Molecular Weight438.48 g/mol
Exact Mass438.19
IUPAC Name(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
SMILESO=C(CCN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2CC1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C23H26N4O5/c28-19(25-13-11-24(12-14-25)17-5-7-18(8-6-17)27(31)32)9-10-26-22(29)20-15-1-2-16(4-3-15)21(20)23(26)30/h1-2,5-8,15-16,20-21H,3-4,9-14H2/t15-,16-,20-,21-/m0/s1
InChIKeyXTTZGPCMYQSQLO-LRGYGIHKSA-N
XLogP1.83
TPSA104.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one
CID 5197218
(1R,2S,6R,7R)-4-(3-morpholin-4-yl-3-oxopropyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 129450185
(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-(3-oxo-3-piperidin-1-ylpropyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 53276792
(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
4-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one
CID 79203278
1-[4-(4-nitrophenyl)piperazin-1-yl]-3-[3-[4-(4-nitrophenyl)piperazin-1-yl]-3-oxopropyl]sulfanylpropan-1-one
CID 4166020
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-[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98177188
1-[4-(4-nitrophenyl)piperazin-1-yl]undecan-1-one
CID 4640074
N-hydroxy-8-[4-(4-nitrophenyl)piperazin-1-yl]-8-oxooctanamide
CID 10215842
2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 11918868

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(CCN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2CC1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of (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?
The InChIKey is XTTZGPCMYQSQLO-LRGYGIHKSA-N. The full InChI is InChI=1S/C23H26N4O5/c28-19(25-13-11-24(12-14-25)17-5-7-18(8-6-17)27(31)32)9-10-26-22(29)20-15-1-2-16(4-3-15)21(20)23(26)30/h1-2,5-8,15-16,20-21H,3-4,9-14H2/t15-,16-,20-,21-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 438.48 g/mol, XLogP of 1.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 98177219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).