(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

C27H26N4O5 — CID 124772623

IUPAC(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
SMILESCC(=O)c1ccc(N2CCN(c3ccc(N4C(=O)[C@H]5[C@H](C4=O)[C@H]4C=C[C@H]5C4)cc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C27H26N4O5/c1-16(32)17-4-6-20(7-5-17)28-10-12-29(13-11-28)22-9-8-21(15-23(22)31(35)36)30-26(33)24-18-2-3-19(14-18)25(24)27(30)34/h2-9,15,18-19,24-25H,10-14H2,1H3/t18-,19-,24+,25+/m0/s1
InChIKeyFLNVYEUOQJCWNR-QKFIJCJASA-N
MW486.53 g/mol
LogP3.44
Rot. Bonds5

About (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

(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 (PubChem CID 124772623) has the molecular formula C27H26N4O5 and a molecular weight of 486.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124772623
Molecular FormulaC27H26N4O5
Molecular Weight486.53 g/mol
Exact Mass486.19
IUPAC Name(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
SMILESCC(=O)c1ccc(N2CCN(c3ccc(N4C(=O)[C@H]5[C@H](C4=O)[C@H]4C=C[C@H]5C4)cc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C27H26N4O5/c1-16(32)17-4-6-20(7-5-17)28-10-12-29(13-11-28)22-9-8-21(15-23(22)31(35)36)30-26(33)24-18-2-3-19(14-18)25(24)27(30)34/h2-9,15,18-19,24-25H,10-14H2,1H3/t18-,19-,24+,25+/m0/s1
InChIKeyFLNVYEUOQJCWNR-QKFIJCJASA-N
XLogP3.44
TPSA104.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.53
LogP ≤ 53.44
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'}

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Related Compounds

(3aS,7aS)-2-[4-[4-(4-acetylphenyl)piperazin-1-yl]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98364861
4-[4-(4-ethylpiperazin-1-yl)-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 5055959
(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
1-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-nitrophenyl]piperidine-4-carboxamide
CID 5056077
(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
4-(4-acetylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3094949
(1S,2R,6S,7R)-4-(4-amino-3-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 68539647
(1S,2R,6R,7S)-4-(4-acetylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 99719477
(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-(3-acetylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124713521
[4-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-2-nitrophenyl] acetate
CID 6593583
[4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-2-nitrophenyl] acetate
CID 2929920

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)c1ccc(N2CCN(c3ccc(N4C(=O)[C@H]5[C@H](C4=O)[C@H]4C=C[C@H]5C4)cc3[N+](=O)[O-])CC2)cc1.
What is the InChIKey of (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?
The InChIKey is FLNVYEUOQJCWNR-QKFIJCJASA-N. The full InChI is InChI=1S/C27H26N4O5/c1-16(32)17-4-6-20(7-5-17)28-10-12-29(13-11-28)22-9-8-21(15-23(22)31(35)36)30-26(33)24-18-2-3-19(14-18)25(24)27(30)34/h2-9,15,18-19,24-25H,10-14H2,1H3/t18-,19-,24+,25+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 486.53 g/mol, XLogP of 3.44, 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-(4-acetylphenyl)piperazin-1-yl]-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 124772623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).