(1R,2R,6S,7R)-4-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C23H23N3O2 — CID 126414334

IUPAC(1R,2R,6S,7R)-4-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCc1cc(C=NN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)c(C)n1Cc1ccccc1
InChIInChI=1S/C23H23N3O2/c1-14-10-19(15(2)25(14)13-16-6-4-3-5-7-16)12-24-26-22(27)20-17-8-9-18(11-17)21(20)23(26)28/h3-10,12,17-18,20-21H,11,13H2,1-2H3/t17-,18-,20-,21+/m0/s1
InChIKeyYDLNAVBJKBFMJV-JYAXBFRTSA-N
MW373.46 g/mol
LogP3.29
Rot. Bonds4

About (1R,2R,6S,7R)-4-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1R,2R,6S,7R)-4-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 126414334) has the molecular formula C23H23N3O2 and a molecular weight of 373.46 g/mol. Its IUPAC name is (1R,2R,6S,7R)-4-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2R,6S,7R)-4-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID126414334
Molecular FormulaC23H23N3O2
Molecular Weight373.46 g/mol
Exact Mass373.18
IUPAC Name(1R,2R,6S,7R)-4-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCc1cc(C=NN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)c(C)n1Cc1ccccc1
InChIInChI=1S/C23H23N3O2/c1-14-10-19(15(2)25(14)13-16-6-4-3-5-7-16)12-24-26-22(27)20-17-8-9-18(11-17)21(20)23(26)28/h3-10,12,17-18,20-21H,11,13H2,1-2H3/t17-,18-,20-,21+/m0/s1
InChIKeyYDLNAVBJKBFMJV-JYAXBFRTSA-N
XLogP3.29
TPSA54.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(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
(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
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
(1R,2S,6S,7R)-4-[(Z)-(2-chlorophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98667378
(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
(1R,2S,6R,7R)-4-[(2-phenylmethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124921958
4-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3936521
4-[[3-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-methylindol-1-yl]methyl]benzoic acid
CID 126413821
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
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
4-[(3,5-dichloro-4-phenylmethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 4281418
(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

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,7R)-4-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,2R,6S,7R)-4-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 126414334) is (1R,2R,6S,7R)-4-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2R,6S,7R)-4-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2R,6S,7R)-4-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is Cc1cc(C=NN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)c(C)n1Cc1ccccc1.
What is the InChIKey of (1R,2R,6S,7R)-4-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is YDLNAVBJKBFMJV-JYAXBFRTSA-N. The full InChI is InChI=1S/C23H23N3O2/c1-14-10-19(15(2)25(14)13-16-6-4-3-5-7-16)12-24-26-22(27)20-17-8-9-18(11-17)21(20)23(26)28/h3-10,12,17-18,20-21H,11,13H2,1-2H3/t17-,18-,20-,21+/m0/s1.
What are the key properties of (1R,2R,6S,7R)-4-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2R,6S,7R)-4-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 373.46 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,7R)-4-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 126414334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).