[2-(4-nitrophenyl)-2-oxoethyl] (3R,7S,13S,17S)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylate

C27H24N2O5 — CID 51507726

IUPAC[2-(4-nitrophenyl)-2-oxoethyl] (3R,7S,13S,17S)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylate
SMILESO=C(COC(=O)c1cc2c3c(c1)[C@H]1C=CC[C@H]1CN3C[C@H]1CC=C[C@H]21)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H24N2O5/c30-25(16-7-9-20(10-8-16)29(32)33)15-34-27(31)19-11-23-21-5-1-3-17(21)13-28-14-18-4-2-6-22(18)24(12-19)26(23)28/h1-2,5-12,17-18,21-22H,3-4,13-15H2/t17-,18+,21-,22-/m0/s1
InChIKeyUDSSIJUPXWYCDQ-UDKICSLYSA-N
MW456.50 g/mol
LogP4.79
Rot. Bonds5

About [2-(4-nitrophenyl)-2-oxoethyl] (3R,7S,13S,17S)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylate

[2-(4-nitrophenyl)-2-oxoethyl] (3R,7S,13S,17S)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylate (PubChem CID 51507726) has the molecular formula C27H24N2O5 and a molecular weight of 456.50 g/mol. Its IUPAC name is [2-(4-nitrophenyl)-2-oxoethyl] (3R,7S,13S,17S)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylate.

Molecular Properties

Compound Name[2-(4-nitrophenyl)-2-oxoethyl] (3R,7S,13S,17S)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylate
PubChem CID51507726
Molecular FormulaC27H24N2O5
Molecular Weight456.50 g/mol
Exact Mass456.17
IUPAC Name[2-(4-nitrophenyl)-2-oxoethyl] (3R,7S,13S,17S)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylate
SMILESO=C(COC(=O)c1cc2c3c(c1)[C@H]1C=CC[C@H]1CN3C[C@H]1CC=C[C@H]21)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H24N2O5/c30-25(16-7-9-20(10-8-16)29(32)33)15-34-27(31)19-11-23-21-5-1-3-17(21)13-28-14-18-4-2-6-22(18)24(12-19)26(23)28/h1-2,5-12,17-18,21-22H,3-4,13-15H2/t17-,18+,21-,22-/m0/s1
InChIKeyUDSSIJUPXWYCDQ-UDKICSLYSA-N
XLogP4.79
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_alk_ene(51)', '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'}

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Related Compounds

[2-(4-bromophenyl)-2-oxoethyl] (3S,7R,13R,17S)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylate
CID 6548606
[2-oxo-2-(4-phenylphenyl)ethyl] 1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylate
CID 3806668
(3S,7S,13S,17R)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylate
CID 11897338
[2-(4-nitrophenyl)-2-oxoethyl] (3aS,4S,9bR)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 99734461
[2-(4-bromophenyl)-2-oxoethyl] (3S,7R,13R,17S)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-9-carboxylate
CID 1240918
[2-(4-chlorophenyl)-2-oxoethyl] (3aR,4R,9bR)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 98206539
[2-(4-nitrophenyl)-2-oxoethyl] (3aS,4R,9bS)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 51671417
[2-(4-nitrophenyl)-2-oxoethyl] 3-[3-[2-(4-nitrophenyl)-2-oxoethoxy]carbonylphenyl]benzoate
CID 3094936
[2-(4-nitrophenyl)-2-oxoethyl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 1216645
[2-(4-nitrophenyl)-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 23936138
[2-(4-nitrophenyl)-2-oxoethyl] 4,4,10,10-tetraphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-carboxylate
CID 3619907
[2-(4-nitrophenyl)-2-oxoethyl] 4-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 11880442

Frequently Asked Questions

What is the IUPAC name of [2-(4-nitrophenyl)-2-oxoethyl] (3R,7S,13S,17S)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylate?
The IUPAC name of [2-(4-nitrophenyl)-2-oxoethyl] (3R,7S,13S,17S)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylate (CID 51507726) is [2-(4-nitrophenyl)-2-oxoethyl] (3R,7S,13S,17S)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylate.
What is the SMILES notation for [2-(4-nitrophenyl)-2-oxoethyl] (3R,7S,13S,17S)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylate?
The canonical SMILES for [2-(4-nitrophenyl)-2-oxoethyl] (3R,7S,13S,17S)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylate is O=C(COC(=O)c1cc2c3c(c1)[C@H]1C=CC[C@H]1CN3C[C@H]1CC=C[C@H]21)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-(4-nitrophenyl)-2-oxoethyl] (3R,7S,13S,17S)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylate?
The InChIKey is UDSSIJUPXWYCDQ-UDKICSLYSA-N. The full InChI is InChI=1S/C27H24N2O5/c30-25(16-7-9-20(10-8-16)29(32)33)15-34-27(31)19-11-23-21-5-1-3-17(21)13-28-14-18-4-2-6-22(18)24(12-19)26(23)28/h1-2,5-12,17-18,21-22H,3-4,13-15H2/t17-,18+,21-,22-/m0/s1.
What are the key properties of [2-(4-nitrophenyl)-2-oxoethyl] (3R,7S,13S,17S)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylate?
[2-(4-nitrophenyl)-2-oxoethyl] (3R,7S,13S,17S)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylate has a molecular weight of 456.50 g/mol, XLogP of 4.79, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-nitrophenyl)-2-oxoethyl] (3R,7S,13S,17S)-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-10-carboxylate is sourced from PubChem (CID 51507726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).