[1-[(1S,18S)-18-[2-(4-cyclobutylpiperazin-1-yl)ethylcarbamoyloxy]-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] azetidine-1-carboxylate

C43H70N4O5 — CID 144550928

About [1-[(1S,18S)-18-[2-(4-cyclobutylpiperazin-1-yl)ethylcarbamoyloxy]-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] azetidine-1-carboxylate

[1-[(1S,18S)-18-[2-(4-cyclobutylpiperazin-1-yl)ethylcarbamoyloxy]-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] azetidine-1-carboxylate (PubChem CID 144550928) has the molecular formula C43H70N4O5 and a molecular weight of 723.06 g/mol. Its IUPAC name is [1-[(1S,18S)-18-[2-(4-cyclobutylpiperazin-1-yl)ethylcarbamoyloxy]-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] azetidine-1-carboxylate.

Molecular Properties

• Compound Name: [1-[(1S,18S)-18-[2-(4-cyclobutylpiperazin-1-yl)ethylcarbamoyloxy]-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] azetidine-1-carboxylate
• PubChem CID: 144550928
• Molecular Formula: C43H70N4O5
• Molecular Weight: 723.06 g/mol
• Exact Mass: 722.53
• IUPAC Name: [1-[(1S,18S)-18-[2-(4-cyclobutylpiperazin-1-yl)ethylcarbamoyloxy]-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] azetidine-1-carboxylate
• SMILES: CC(C)C(OC(=O)N1CCC1)C1CCC2C(CC3C4CCC5C(C)(C)[C@@H](OC(=O)NCCN6CCN(C7CCC7)CC6)CCC56C[C@@]46CCC23C)O1
• InChI: InChI=1S/C43H70N4O5/c1-28(2)37(52-39(49)47-19-7-20-47)33-12-10-31-34(50-33)26-32-30-11-13-35-40(3,4)36(14-15-43(35)27-42(30,43)17-16-41(31,32)5)51-38(48)44-18-21-45-22-24-46(25-23-45)29-8-6-9-29/h28-37H,6-27H2,1-5H3,(H,44,48)/t30?,31?,32?,33?,34?,35?,36-,37?,41?,42-,43?/m0/s1
• InChIKey: CBVGKRRAHOQOLO-UYHTUYNDSA-N
• XLogP: 7.32
• TPSA: 83.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.06
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [1-[(1S,18S)-18-[2-(4-cyclobutylpiperazin-1-yl)ethylcarbamoyloxy]-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] azetidine-1-carboxylate?

The IUPAC name of [1-[(1S,18S)-18-[2-(4-cyclobutylpiperazin-1-yl)ethylcarbamoyloxy]-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] azetidine-1-carboxylate (CID 144550928) is [1-[(1S,18S)-18-[2-(4-cyclobutylpiperazin-1-yl)ethylcarbamoyloxy]-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] azetidine-1-carboxylate.

What is the SMILES notation for [1-[(1S,18S)-18-[2-(4-cyclobutylpiperazin-1-yl)ethylcarbamoyloxy]-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] azetidine-1-carboxylate?

The canonical SMILES for [1-[(1S,18S)-18-[2-(4-cyclobutylpiperazin-1-yl)ethylcarbamoyloxy]-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] azetidine-1-carboxylate is CC(C)C(OC(=O)N1CCC1)C1CCC2C(CC3C4CCC5C(C)(C)[C@@H](OC(=O)NCCN6CCN(C7CCC7)CC6)CCC56C[C@@]46CCC23C)O1.

What is the InChIKey of [1-[(1S,18S)-18-[2-(4-cyclobutylpiperazin-1-yl)ethylcarbamoyloxy]-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] azetidine-1-carboxylate?

The InChIKey is CBVGKRRAHOQOLO-UYHTUYNDSA-N. The full InChI is InChI=1S/C43H70N4O5/c1-28(2)37(52-39(49)47-19-7-20-47)33-12-10-31-34(50-33)26-32-30-11-13-35-40(3,4)36(14-15-43(35)27-42(30,43)17-16-41(31,32)5)51-38(48)44-18-21-45-22-24-46(25-23-45)29-8-6-9-29/h28-37H,6-27H2,1-5H3,(H,44,48)/t30?,31?,32?,33?,34?,35?,36-,37?,41?,42-,43?/m0/s1.

What are the key properties of [1-[(1S,18S)-18-[2-(4-cyclobutylpiperazin-1-yl)ethylcarbamoyloxy]-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] azetidine-1-carboxylate?

[1-[(1S,18S)-18-[2-(4-cyclobutylpiperazin-1-yl)ethylcarbamoyloxy]-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] azetidine-1-carboxylate has a molecular weight of 723.06 g/mol, XLogP of 7.32, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(1S,18S)-18-[2-(4-cyclobutylpiperazin-1-yl)ethylcarbamoyloxy]-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylpropyl] azetidine-1-carboxylate is sourced from PubChem (CID 144550928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).