ethane;11-methyl-3-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)cyclohexyl]-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene

C33H47N7 — CID 144563119

About ethane;11-methyl-3-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)cyclohexyl]-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene

ethane;11-methyl-3-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)cyclohexyl]-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene (PubChem CID 144563119) has the molecular formula C33H47N7 and a molecular weight of 541.79 g/mol. Its IUPAC name is ethane;11-methyl-3-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)cyclohexyl]-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene.

Molecular Properties

• Compound Name: ethane;11-methyl-3-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)cyclohexyl]-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene
• PubChem CID: 144563119
• Molecular Formula: C33H47N7
• Molecular Weight: 541.79 g/mol
• Exact Mass: 541.39
• IUPAC Name: ethane;11-methyl-3-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)cyclohexyl]-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene
• SMILES: CC.CN1C2CCC1c1c(C3CCC(c4cnc(C5CCCN5)[nH]4)CC3)ccc(-c3cnc([C@@H]4CCCN4)[nH]3)c12
• InChI: InChI=1S/C31H41N7.C2H6/c1-38-26-12-13-27(38)29-21(25-17-35-31(37-25)23-5-3-15-33-23)11-10-20(28(26)29)18-6-8-19(9-7-18)24-16-34-30(36-24)22-4-2-14-32-22;1-2/h10-11,16-19,22-23,26-27,32-33H,2-9,12-15H2,1H3,(H,34,36)(H,35,37);1-2H3/t18?,19?,22?,23-,26?,27?;/m0./s1
• InChIKey: CZVDJSVWVWDPNS-IAFKSFPYSA-N
• XLogP: 6.94
• TPSA: 84.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.79
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethane;11-methyl-3-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)cyclohexyl]-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene?

The IUPAC name of ethane;11-methyl-3-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)cyclohexyl]-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene (CID 144563119) is ethane;11-methyl-3-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)cyclohexyl]-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene.

What is the SMILES notation for ethane;11-methyl-3-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)cyclohexyl]-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene?

The canonical SMILES for ethane;11-methyl-3-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)cyclohexyl]-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene is CC.CN1C2CCC1c1c(C3CCC(c4cnc(C5CCCN5)[nH]4)CC3)ccc(-c3cnc([C@@H]4CCCN4)[nH]3)c12.

What is the InChIKey of ethane;11-methyl-3-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)cyclohexyl]-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene?

The InChIKey is CZVDJSVWVWDPNS-IAFKSFPYSA-N. The full InChI is InChI=1S/C31H41N7.C2H6/c1-38-26-12-13-27(38)29-21(25-17-35-31(37-25)23-5-3-15-33-23)11-10-20(28(26)29)18-6-8-19(9-7-18)24-16-34-30(36-24)22-4-2-14-32-22;1-2/h10-11,16-19,22-23,26-27,32-33H,2-9,12-15H2,1H3,(H,34,36)(H,35,37);1-2H3/t18?,19?,22?,23-,26?,27?;/m0./s1.

What are the key properties of ethane;11-methyl-3-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)cyclohexyl]-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene?

ethane;11-methyl-3-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)cyclohexyl]-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene has a molecular weight of 541.79 g/mol, XLogP of 6.94, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;11-methyl-3-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)cyclohexyl]-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene is sourced from PubChem (CID 144563119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).