(1R,2R,6R,7R)-4-[4-[4-(3-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C26H26N4O5 — CID 98612874

IUPAC(1R,2R,6R,7R)-4-[4-[4-(3-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCOc1cccc(N2CCN(c3ccc(N4C(=O)[C@H]5[C@H](C4=O)[C@H]4C=C[C@H]5C4)cc3[N+](=O)[O-])CC2)c1
InChIInChI=1S/C26H26N4O5/c1-35-20-4-2-3-18(14-20)27-9-11-28(12-10-27)21-8-7-19(15-22(21)30(33)34)29-25(31)23-16-5-6-17(13-16)24(23)26(29)32/h2-8,14-17,23-24H,9-13H2,1H3/t16-,17-,23+,24+/m0/s1
InChIKeyYZQOQVKYZAUFCV-HHLQZUTDSA-N
MW474.52 g/mol
LogP3.24
Rot. Bonds5

About (1R,2R,6R,7R)-4-[4-[4-(3-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1R,2R,6R,7R)-4-[4-[4-(3-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 98612874) has the molecular formula C26H26N4O5 and a molecular weight of 474.52 g/mol. Its IUPAC name is (1R,2R,6R,7R)-4-[4-[4-(3-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2R,6R,7R)-4-[4-[4-(3-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID98612874
Molecular FormulaC26H26N4O5
Molecular Weight474.52 g/mol
Exact Mass474.19
IUPAC Name(1R,2R,6R,7R)-4-[4-[4-(3-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCOc1cccc(N2CCN(c3ccc(N4C(=O)[C@H]5[C@H](C4=O)[C@H]4C=C[C@H]5C4)cc3[N+](=O)[O-])CC2)c1
InChIInChI=1S/C26H26N4O5/c1-35-20-4-2-3-18(14-20)27-9-11-28(12-10-27)21-8-7-19(15-22(21)30(33)34)29-25(31)23-16-5-6-17(13-16)24(23)26(29)32/h2-8,14-17,23-24H,9-13H2,1H3/t16-,17-,23+,24+/m0/s1
InChIKeyYZQOQVKYZAUFCV-HHLQZUTDSA-N
XLogP3.24
TPSA96.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

Analyze (1R,2R,6R,7R)-4-[4-[4-(3-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione with MolForge

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Related Compounds

(1R,2R,6R,7R)-4-[4-[4-(4-acetylphenyl)piperazin-1-yl]-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124772623
4-[4-(4-ethylpiperazin-1-yl)-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 5055959
(1S,2S,6S,7S)-4-(3-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23306234
1-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-nitrophenyl]piperidine-4-carboxamide
CID 5056077
(3aR,7aS)-2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98364921
(1R,2R,6R,7R)-4-[4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124774549
(1S,2S,6S,7S)-4-(3-methoxyphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 100810508
(1S,2R,6S,7S)-4-(4-methoxy-2-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 99720176
(1S,2R,6R,7S)-4-(4-methoxy-2-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 99720177
(1S,2S,6S,7S)-4-(4-methoxy-2-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 99720175
(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
(3S)-1-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]-3-phenylpyrrolidine-2,5-dione
CID 92697621

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,7R)-4-[4-[4-(3-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,2R,6R,7R)-4-[4-[4-(3-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 98612874) is (1R,2R,6R,7R)-4-[4-[4-(3-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2R,6R,7R)-4-[4-[4-(3-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2R,6R,7R)-4-[4-[4-(3-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is COc1cccc(N2CCN(c3ccc(N4C(=O)[C@H]5[C@H](C4=O)[C@H]4C=C[C@H]5C4)cc3[N+](=O)[O-])CC2)c1.
What is the InChIKey of (1R,2R,6R,7R)-4-[4-[4-(3-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is YZQOQVKYZAUFCV-HHLQZUTDSA-N. The full InChI is InChI=1S/C26H26N4O5/c1-35-20-4-2-3-18(14-20)27-9-11-28(12-10-27)21-8-7-19(15-22(21)30(33)34)29-25(31)23-16-5-6-17(13-16)24(23)26(29)32/h2-8,14-17,23-24H,9-13H2,1H3/t16-,17-,23+,24+/m0/s1.
What are the key properties of (1R,2R,6R,7R)-4-[4-[4-(3-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2R,6R,7R)-4-[4-[4-(3-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 474.52 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R,7R)-4-[4-[4-(3-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 98612874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).