[2-methyl-1-[4,17,17-trimethyl-18-[2-(4-propan-2-ylpiperazin-1-yl)ethylcarbamoyloxy]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] azetidine-1-carboxylate;molecular hydrogen

C42H72N4O5 — CID 144550856

About [2-methyl-1-[4,17,17-trimethyl-18-[2-(4-propan-2-ylpiperazin-1-yl)ethylcarbamoyloxy]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] azetidine-1-carboxylate;molecular hydrogen

[2-methyl-1-[4,17,17-trimethyl-18-[2-(4-propan-2-ylpiperazin-1-yl)ethylcarbamoyloxy]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] azetidine-1-carboxylate;molecular hydrogen (PubChem CID 144550856) has the molecular formula C42H72N4O5 and a molecular weight of 713.06 g/mol. Its IUPAC name is [2-methyl-1-[4,17,17-trimethyl-18-[2-(4-propan-2-ylpiperazin-1-yl)ethylcarbamoyloxy]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] azetidine-1-carboxylate;molecular hydrogen.

Molecular Properties

• Compound Name: [2-methyl-1-[4,17,17-trimethyl-18-[2-(4-propan-2-ylpiperazin-1-yl)ethylcarbamoyloxy]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] azetidine-1-carboxylate;molecular hydrogen
• PubChem CID: 144550856
• Molecular Formula: C42H72N4O5
• Molecular Weight: 713.06 g/mol
• Exact Mass: 712.55
• IUPAC Name: [2-methyl-1-[4,17,17-trimethyl-18-[2-(4-propan-2-ylpiperazin-1-yl)ethylcarbamoyloxy]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] azetidine-1-carboxylate;molecular hydrogen
• SMILES: CC(C)C(OC(=O)N1CCC1)C1CCC2C(CC3C4CCC5C(C)(C)C(OC(=O)NCCN6CCN(C(C)C)CC6)CCC56CC46CCC23C)O1.[H][H]
• InChI: InChI=1S/C42H70N4O5.H2/c1-27(2)36(51-38(48)46-18-8-19-46)32-11-9-30-33(49-32)25-31-29-10-12-34-39(5,6)35(13-14-42(34)26-41(29,42)16-15-40(30,31)7)50-37(47)43-17-20-44-21-23-45(24-22-44)28(3)4;/h27-36H,8-26H2,1-7H3,(H,43,47);1H
• InChIKey: XAWHCNHSSBORFI-UHFFFAOYSA-N
• XLogP: 7.43
• TPSA: 83.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.06
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-methyl-1-[4,17,17-trimethyl-18-[2-(4-propan-2-ylpiperazin-1-yl)ethylcarbamoyloxy]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] azetidine-1-carboxylate;molecular hydrogen?

The IUPAC name of [2-methyl-1-[4,17,17-trimethyl-18-[2-(4-propan-2-ylpiperazin-1-yl)ethylcarbamoyloxy]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] azetidine-1-carboxylate;molecular hydrogen (CID 144550856) is [2-methyl-1-[4,17,17-trimethyl-18-[2-(4-propan-2-ylpiperazin-1-yl)ethylcarbamoyloxy]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] azetidine-1-carboxylate;molecular hydrogen.

What is the SMILES notation for [2-methyl-1-[4,17,17-trimethyl-18-[2-(4-propan-2-ylpiperazin-1-yl)ethylcarbamoyloxy]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] azetidine-1-carboxylate;molecular hydrogen?

The canonical SMILES for [2-methyl-1-[4,17,17-trimethyl-18-[2-(4-propan-2-ylpiperazin-1-yl)ethylcarbamoyloxy]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] azetidine-1-carboxylate;molecular hydrogen is CC(C)C(OC(=O)N1CCC1)C1CCC2C(CC3C4CCC5C(C)(C)C(OC(=O)NCCN6CCN(C(C)C)CC6)CCC56CC46CCC23C)O1.[H][H].

What is the InChIKey of [2-methyl-1-[4,17,17-trimethyl-18-[2-(4-propan-2-ylpiperazin-1-yl)ethylcarbamoyloxy]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] azetidine-1-carboxylate;molecular hydrogen?

The InChIKey is XAWHCNHSSBORFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H70N4O5.H2/c1-27(2)36(51-38(48)46-18-8-19-46)32-11-9-30-33(49-32)25-31-29-10-12-34-39(5,6)35(13-14-42(34)26-41(29,42)16-15-40(30,31)7)50-37(47)43-17-20-44-21-23-45(24-22-44)28(3)4;/h27-36H,8-26H2,1-7H3,(H,43,47);1H.

What are the key properties of [2-methyl-1-[4,17,17-trimethyl-18-[2-(4-propan-2-ylpiperazin-1-yl)ethylcarbamoyloxy]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] azetidine-1-carboxylate;molecular hydrogen?

[2-methyl-1-[4,17,17-trimethyl-18-[2-(4-propan-2-ylpiperazin-1-yl)ethylcarbamoyloxy]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] azetidine-1-carboxylate;molecular hydrogen has a molecular weight of 713.06 g/mol, XLogP of 7.43, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methyl-1-[4,17,17-trimethyl-18-[2-(4-propan-2-ylpiperazin-1-yl)ethylcarbamoyloxy]-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]propyl] azetidine-1-carboxylate;molecular hydrogen is sourced from PubChem (CID 144550856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).