2-(methylamino)-1-[(2R)-2-[5-[2-[4-[2-[2-(1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]ethynyl]-5,8-dihydronaphthalen-1-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone;methyl formate;methyl N-(2-oxoethyl)carbamate;propane

C44H62N8O6 — CID 144563328

About 2-(methylamino)-1-[(2R)-2-[5-[2-[4-[2-[2-(1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]ethynyl]-5,8-dihydronaphthalen-1-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone;methyl formate;methyl N-(2-oxoethyl)carbamate;propane

2-(methylamino)-1-[(2R)-2-[5-[2-[4-[2-[2-(1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]ethynyl]-5,8-dihydronaphthalen-1-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone;methyl formate;methyl N-(2-oxoethyl)carbamate;propane (PubChem CID 144563328) has the molecular formula C44H62N8O6 and a molecular weight of 799.03 g/mol. Its IUPAC name is 2-(methylamino)-1-[(2R)-2-[5-[2-[4-[2-[2-(1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]ethynyl]-5,8-dihydronaphthalen-1-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone;methyl formate;methyl N-(2-oxoethyl)carbamate;propane.

Molecular Properties

• Compound Name: 2-(methylamino)-1-[(2R)-2-[5-[2-[4-[2-[2-(1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]ethynyl]-5,8-dihydronaphthalen-1-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone;methyl formate;methyl N-(2-oxoethyl)carbamate;propane
• PubChem CID: 144563328
• Molecular Formula: C44H62N8O6
• Molecular Weight: 799.03 g/mol
• Exact Mass: 798.48
• IUPAC Name: 2-(methylamino)-1-[(2R)-2-[5-[2-[4-[2-[2-(1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]ethynyl]-5,8-dihydronaphthalen-1-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone;methyl formate;methyl N-(2-oxoethyl)carbamate;propane
• SMILES: CCC.CCC.CNCC(=O)N1CCC[C@@H]1c1ncc(C#Cc2ccc(C#Cc3cnc(C4CCCN4C)[nH]3)c3c2CC=CC3)[nH]1.COC(=O)NCC=O.COC=O
• InChI: InChI=1S/C32H35N7O.C4H7NO3.2C3H8.C2H4O2/c1-33-21-30(40)39-18-6-10-29(39)32-35-20-25(37-32)16-14-23-12-11-22(26-7-3-4-8-27(23)26)13-15-24-19-34-31(36-24)28-9-5-17-38(28)2;1-8-4(7)5-2-3-6;2*1-3-2;1-4-2-3/h3-4,11-12,19-20,28-29,33H,5-10,17-18,21H2,1-2H3,(H,34,36)(H,35,37);3H,2H2,1H3,(H,5,7);2*3H2,1-2H3;2H,1H3/t28?,29-;;;;/m1..../s1
• InChIKey: VCGQDUFYPBPUEH-SXPOVMRHSA-N
• XLogP: 5.40
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.03
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-1-[(2R)-2-[5-[2-[4-[2-[2-(1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]ethynyl]-5,8-dihydronaphthalen-1-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone;methyl formate;methyl N-(2-oxoethyl)carbamate;propane?

The IUPAC name of 2-(methylamino)-1-[(2R)-2-[5-[2-[4-[2-[2-(1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]ethynyl]-5,8-dihydronaphthalen-1-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone;methyl formate;methyl N-(2-oxoethyl)carbamate;propane (CID 144563328) is 2-(methylamino)-1-[(2R)-2-[5-[2-[4-[2-[2-(1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]ethynyl]-5,8-dihydronaphthalen-1-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone;methyl formate;methyl N-(2-oxoethyl)carbamate;propane.

What is the SMILES notation for 2-(methylamino)-1-[(2R)-2-[5-[2-[4-[2-[2-(1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]ethynyl]-5,8-dihydronaphthalen-1-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone;methyl formate;methyl N-(2-oxoethyl)carbamate;propane?

The canonical SMILES for 2-(methylamino)-1-[(2R)-2-[5-[2-[4-[2-[2-(1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]ethynyl]-5,8-dihydronaphthalen-1-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone;methyl formate;methyl N-(2-oxoethyl)carbamate;propane is CCC.CCC.CNCC(=O)N1CCC[C@@H]1c1ncc(C#Cc2ccc(C#Cc3cnc(C4CCCN4C)[nH]3)c3c2CC=CC3)[nH]1.COC(=O)NCC=O.COC=O.

What is the InChIKey of 2-(methylamino)-1-[(2R)-2-[5-[2-[4-[2-[2-(1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]ethynyl]-5,8-dihydronaphthalen-1-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone;methyl formate;methyl N-(2-oxoethyl)carbamate;propane?

The InChIKey is VCGQDUFYPBPUEH-SXPOVMRHSA-N. The full InChI is InChI=1S/C32H35N7O.C4H7NO3.2C3H8.C2H4O2/c1-33-21-30(40)39-18-6-10-29(39)32-35-20-25(37-32)16-14-23-12-11-22(26-7-3-4-8-27(23)26)13-15-24-19-34-31(36-24)28-9-5-17-38(28)2;1-8-4(7)5-2-3-6;2*1-3-2;1-4-2-3/h3-4,11-12,19-20,28-29,33H,5-10,17-18,21H2,1-2H3,(H,34,36)(H,35,37);3H,2H2,1H3,(H,5,7);2*3H2,1-2H3;2H,1H3/t28?,29-;;;;/m1..../s1.

What are the key properties of 2-(methylamino)-1-[(2R)-2-[5-[2-[4-[2-[2-(1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]ethynyl]-5,8-dihydronaphthalen-1-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone;methyl formate;methyl N-(2-oxoethyl)carbamate;propane?

2-(methylamino)-1-[(2R)-2-[5-[2-[4-[2-[2-(1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]ethynyl]-5,8-dihydronaphthalen-1-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone;methyl formate;methyl N-(2-oxoethyl)carbamate;propane has a molecular weight of 799.03 g/mol, XLogP of 5.40, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(methylamino)-1-[(2R)-2-[5-[2-[4-[2-[2-(1-methylpyrrolidin-2-yl)-1H-imidazol-5-yl]ethynyl]-5,8-dihydronaphthalen-1-yl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone;methyl formate;methyl N-(2-oxoethyl)carbamate;propane is sourced from PubChem (CID 144563328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).