methyl (2S)-2-[4-[3-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]propanoate

C26H27N3O5 — CID 126412877

IUPACmethyl (2S)-2-[4-[3-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]propanoate
SMILESCOC(=O)[C@H](C)Oc1ccc(-n2c(C)cc(C=NN3C(=O)[C@@H]4[C@H](C3=O)[C@H]3C=C[C@H]4C3)c2C)cc1
InChIInChI=1S/C26H27N3O5/c1-14-11-19(13-27-29-24(30)22-17-5-6-18(12-17)23(22)25(29)31)15(2)28(14)20-7-9-21(10-8-20)34-16(3)26(32)33-4/h5-11,13,16-18,22-23H,12H2,1-4H3/t16-,17-,18-,22-,23+/m0/s1
InChIKeyQYNSUPDLMXCZCI-GOAHMHIGSA-N
MW461.52 g/mol
LogP3.18
Rot. Bonds6

About methyl (2S)-2-[4-[3-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]propanoate

methyl (2S)-2-[4-[3-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]propanoate (PubChem CID 126412877) has the molecular formula C26H27N3O5 and a molecular weight of 461.52 g/mol. Its IUPAC name is methyl (2S)-2-[4-[3-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[4-[3-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]propanoate
PubChem CID126412877
Molecular FormulaC26H27N3O5
Molecular Weight461.52 g/mol
Exact Mass461.20
IUPAC Namemethyl (2S)-2-[4-[3-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]propanoate
SMILESCOC(=O)[C@H](C)Oc1ccc(-n2c(C)cc(C=NN3C(=O)[C@@H]4[C@H](C3=O)[C@H]3C=C[C@H]4C3)c2C)cc1
InChIInChI=1S/C26H27N3O5/c1-14-11-19(13-27-29-24(30)22-17-5-6-18(12-17)23(22)25(29)31)15(2)28(14)20-7-9-21(10-8-20)34-16(3)26(32)33-4/h5-11,13,16-18,22-23H,12H2,1-4H3/t16-,17-,18-,22-,23+/m0/s1
InChIKeyQYNSUPDLMXCZCI-GOAHMHIGSA-N
XLogP3.18
TPSA90.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze methyl (2S)-2-[4-[3-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]propanoate with MolForge

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Related Compounds

4-[3-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 126408602
2-[4-[3-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]-N-phenylacetamide
CID 126411070
(1R,2S,6R,7R)-4-[[2,5-dimethyl-1-[4-[(4-methylphenyl)methoxy]phenyl]pyrrol-3-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126411134
4-[[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 5095298
(1R,2S,6R,7R)-4-[[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126413748
2-[[4-[3-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzonitrile
CID 4281419
(1R,2S,6R,7R)-4-[[2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrol-3-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126409069
methyl (2S)-2-[2-bromo-4-chloro-6-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenoxy]propanoate
CID 126408202
(1R,2S,6R,7R)-4-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126411540
methyl 2-[1-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]naphthalen-2-yl]oxypropanoate
CID 3940401
(1R,2S,6R,7R)-4-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126412144
(1R,2S,6R,7R)-4-[(4-propan-2-yloxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126406837

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[4-[3-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]propanoate?
The IUPAC name of methyl (2S)-2-[4-[3-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]propanoate (CID 126412877) is methyl (2S)-2-[4-[3-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]propanoate.
What is the SMILES notation for methyl (2S)-2-[4-[3-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]propanoate?
The canonical SMILES for methyl (2S)-2-[4-[3-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]propanoate is COC(=O)[C@H](C)Oc1ccc(-n2c(C)cc(C=NN3C(=O)[C@@H]4[C@H](C3=O)[C@H]3C=C[C@H]4C3)c2C)cc1.
What is the InChIKey of methyl (2S)-2-[4-[3-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]propanoate?
The InChIKey is QYNSUPDLMXCZCI-GOAHMHIGSA-N. The full InChI is InChI=1S/C26H27N3O5/c1-14-11-19(13-27-29-24(30)22-17-5-6-18(12-17)23(22)25(29)31)15(2)28(14)20-7-9-21(10-8-20)34-16(3)26(32)33-4/h5-11,13,16-18,22-23H,12H2,1-4H3/t16-,17-,18-,22-,23+/m0/s1.
What are the key properties of methyl (2S)-2-[4-[3-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]propanoate?
methyl (2S)-2-[4-[3-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]propanoate has a molecular weight of 461.52 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[4-[3-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]propanoate is sourced from PubChem (CID 126412877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).