3-methylbutanal;methyl formate;N-methylmethanamine;methyl N-[3-methyl-1-[2-[5-[2-[6-[4-[2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

C49H66N8O7 — CID 144563578

About 3-methylbutanal;methyl formate;N-methylmethanamine;methyl N-[3-methyl-1-[2-[5-[2-[6-[4-[2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

3-methylbutanal;methyl formate;N-methylmethanamine;methyl N-[3-methyl-1-[2-[5-[2-[6-[4-[2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 144563578) has the molecular formula C49H66N8O7 and a molecular weight of 879.12 g/mol. Its IUPAC name is 3-methylbutanal;methyl formate;N-methylmethanamine;methyl N-[3-methyl-1-[2-[5-[2-[6-[4-[2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: 3-methylbutanal;methyl formate;N-methylmethanamine;methyl N-[3-methyl-1-[2-[5-[2-[6-[4-[2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• PubChem CID: 144563578
• Molecular Formula: C49H66N8O7
• Molecular Weight: 879.12 g/mol
• Exact Mass: 878.51
• IUPAC Name: 3-methylbutanal;methyl formate;N-methylmethanamine;methyl N-[3-methyl-1-[2-[5-[2-[6-[4-[2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• SMILES: CC(C)CC=O.CNC.COC(=O)NC(C(=O)N1CCCC1c1ncc(C#Cc2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C)[nH]4)cc3)c3c2C2CCC3O2)[nH]1)C(C)C.COC=O
• InChI: InChI=1S/C40H45N7O4.C5H10O.C2H7N.C2H4O2/c1-23(2)36(45-40(49)50-4)39(48)47-20-6-8-31(47)38-41-21-27(43-38)15-13-26-14-16-28(35-33-18-17-32(51-33)34(26)35)24-9-11-25(12-10-24)29-22-42-37(44-29)30-7-5-19-46(30)3;1-5(2)3-4-6;1-3-2;1-4-2-3/h9-12,14,16,21-23,30-33,36H,5-8,17-20H2,1-4H3,(H,41,43)(H,42,44)(H,45,49);4-5H,3H2,1-2H3;3H,1-2H3;2H,1H3/t30-,31?,32?,33?,36?;;;/m0.../s1
• InChIKey: XUCJKFRXWRYGJB-NGGMJQAMSA-N
• XLogP: 7.44
• TPSA: 183.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	879.12
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-methylbutanal;methyl formate;N-methylmethanamine;methyl N-[3-methyl-1-[2-[5-[2-[6-[4-[2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The IUPAC name of 3-methylbutanal;methyl formate;N-methylmethanamine;methyl N-[3-methyl-1-[2-[5-[2-[6-[4-[2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 144563578) is 3-methylbutanal;methyl formate;N-methylmethanamine;methyl N-[3-methyl-1-[2-[5-[2-[6-[4-[2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for 3-methylbutanal;methyl formate;N-methylmethanamine;methyl N-[3-methyl-1-[2-[5-[2-[6-[4-[2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The canonical SMILES for 3-methylbutanal;methyl formate;N-methylmethanamine;methyl N-[3-methyl-1-[2-[5-[2-[6-[4-[2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is CC(C)CC=O.CNC.COC(=O)NC(C(=O)N1CCCC1c1ncc(C#Cc2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C)[nH]4)cc3)c3c2C2CCC3O2)[nH]1)C(C)C.COC=O.

What is the InChIKey of 3-methylbutanal;methyl formate;N-methylmethanamine;methyl N-[3-methyl-1-[2-[5-[2-[6-[4-[2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The InChIKey is XUCJKFRXWRYGJB-NGGMJQAMSA-N. The full InChI is InChI=1S/C40H45N7O4.C5H10O.C2H7N.C2H4O2/c1-23(2)36(45-40(49)50-4)39(48)47-20-6-8-31(47)38-41-21-27(43-38)15-13-26-14-16-28(35-33-18-17-32(51-33)34(26)35)24-9-11-25(12-10-24)29-22-42-37(44-29)30-7-5-19-46(30)3;1-5(2)3-4-6;1-3-2;1-4-2-3/h9-12,14,16,21-23,30-33,36H,5-8,17-20H2,1-4H3,(H,41,43)(H,42,44)(H,45,49);4-5H,3H2,1-2H3;3H,1-2H3;2H,1H3/t30-,31?,32?,33?,36?;;;/m0.../s1.

What are the key properties of 3-methylbutanal;methyl formate;N-methylmethanamine;methyl N-[3-methyl-1-[2-[5-[2-[6-[4-[2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

3-methylbutanal;methyl formate;N-methylmethanamine;methyl N-[3-methyl-1-[2-[5-[2-[6-[4-[2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 879.12 g/mol, XLogP of 7.44, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methylbutanal;methyl formate;N-methylmethanamine;methyl N-[3-methyl-1-[2-[5-[2-[6-[4-[2-[(2S)-1-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 144563578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).