[2-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-nitrophenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate

C26H21N3O7 — CID 126413415

IUPAC[2-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-nitrophenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)Oc2c(C=NN3C(=O)[C@@H]4[C@H](C3=O)[C@H]3C=C[C@H]4C3)cccc2[N+](=O)[O-])cc1
InChIInChI=1S/C26H21N3O7/c1-35-19-10-5-15(6-11-19)7-12-21(30)36-24-18(3-2-4-20(24)29(33)34)14-27-28-25(31)22-16-8-9-17(13-16)23(22)26(28)32/h2-12,14,16-17,22-23H,13H2,1H3/b12-7+,27-14?/t16-,17-,22-,23+/m0/s1
InChIKeyMKZCQDMXGCAAIQ-OZPQHWFCSA-N
MW487.47 g/mol
LogP3.36
Rot. Bonds7

About [2-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-nitrophenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate

[2-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-nitrophenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 126413415) has the molecular formula C26H21N3O7 and a molecular weight of 487.47 g/mol. Its IUPAC name is [2-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-nitrophenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-nitrophenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
PubChem CID126413415
Molecular FormulaC26H21N3O7
Molecular Weight487.47 g/mol
Exact Mass487.14
IUPAC Name[2-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-nitrophenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)Oc2c(C=NN3C(=O)[C@@H]4[C@H](C3=O)[C@H]3C=C[C@H]4C3)cccc2[N+](=O)[O-])cc1
InChIInChI=1S/C26H21N3O7/c1-35-19-10-5-15(6-11-19)7-12-21(30)36-24-18(3-2-4-20(24)29(33)34)14-27-28-25(31)22-16-8-9-17(13-16)23(22)26(28)32/h2-12,14,16-17,22-23H,13H2,1H3/b12-7+,27-14?/t16-,17-,22-,23+/m0/s1
InChIKeyMKZCQDMXGCAAIQ-OZPQHWFCSA-N
XLogP3.36
TPSA128.41 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.47
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-nitrophenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate with MolForge

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Related Compounds

2-[2-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-nitrophenoxy]acetic acid
CID 126408889
[2-nitro-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 126413416
(1R,2S,6S,7R)-4-[(Z)-(2-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98139920
(1R,2S,6S,7R)-4-[(Z)-(4-methoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124539741
3-[[2-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-nitrophenoxy]methyl]benzoic acid
CID 126408597
[2-[(E)-[(4-benzamidobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 126225684
(1R,2S,6R,7R)-4-[[2-[(2-chlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126413857
(1R,2R,6R,7R)-4-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98646639
(1S,2R,6S,7R)-4-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 7457887
[4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-methoxy-6-nitrophenyl] acetate
CID 126409815
(1R,2S,6R,7R)-4-[[2-(1,3-benzodioxol-5-ylmethoxy)-3-nitrophenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126412450
N-(4-chlorophenyl)-2-[2-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-nitrophenoxy]acetamide
CID 126411557

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-nitrophenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of [2-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-nitrophenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate (CID 126413415) is [2-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-nitrophenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-nitrophenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-nitrophenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)Oc2c(C=NN3C(=O)[C@@H]4[C@H](C3=O)[C@H]3C=C[C@H]4C3)cccc2[N+](=O)[O-])cc1.
What is the InChIKey of [2-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-nitrophenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is MKZCQDMXGCAAIQ-OZPQHWFCSA-N. The full InChI is InChI=1S/C26H21N3O7/c1-35-19-10-5-15(6-11-19)7-12-21(30)36-24-18(3-2-4-20(24)29(33)34)14-27-28-25(31)22-16-8-9-17(13-16)23(22)26(28)32/h2-12,14,16-17,22-23H,13H2,1H3/b12-7+,27-14?/t16-,17-,22-,23+/m0/s1.
What are the key properties of [2-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-nitrophenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
[2-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-nitrophenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 487.47 g/mol, XLogP of 3.36, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-nitrophenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 126413415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).