(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

C30H29N3O3 — CID 126411134

About (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

(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 (PubChem CID 126411134) has the molecular formula C30H29N3O3 and a molecular weight of 479.58 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 126411134
• Molecular Formula: C30H29N3O3
• Molecular Weight: 479.58 g/mol
• Exact Mass: 479.22
• IUPAC Name: (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
• SMILES: Cc1ccc(COc2ccc(-n3c(C)cc(C=NN4C(=O)[C@@H]5[C@H](C4=O)[C@H]4C=C[C@H]5C4)c3C)cc2)cc1
• InChI: InChI=1S/C30H29N3O3/c1-18-4-6-21(7-5-18)17-36-26-12-10-25(11-13-26)32-19(2)14-24(20(32)3)16-31-33-29(34)27-22-8-9-23(15-22)28(27)30(33)35/h4-14,16,22-23,27-28H,15,17H2,1-3H3/t22-,23-,27-,28+/m0/s1
• InChIKey: KVDKEHQODXPPMY-PTRUDAKASA-N
• XLogP: 5.12
• TPSA: 63.90 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.58
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is Cc1ccc(COc2ccc(-n3c(C)cc(C=NN4C(=O)[C@@H]5[C@H](C4=O)[C@H]4C=C[C@H]5C4)c3C)cc2)cc1.

What is the InChIKey of (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?

The InChIKey is KVDKEHQODXPPMY-PTRUDAKASA-N. The full InChI is InChI=1S/C30H29N3O3/c1-18-4-6-21(7-5-18)17-36-26-12-10-25(11-13-26)32-19(2)14-24(20(32)3)16-31-33-29(34)27-22-8-9-23(15-22)28(27)30(33)35/h4-14,16,22-23,27-28H,15,17H2,1-3H3/t22-,23-,27-,28+/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 479.58 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 126411134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).