[1-[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-propylmorpholin-3-yl]cyclopropyl] 8-piperidin-1-yl-5-azatricyclo[4.3.0.01,4]nonane-5-carboxylate

C30H42ClN3O5S — CID 143164454

About [1-[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-propylmorpholin-3-yl]cyclopropyl] 8-piperidin-1-yl-5-azatricyclo[4.3.0.01,4]nonane-5-carboxylate

[1-[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-propylmorpholin-3-yl]cyclopropyl] 8-piperidin-1-yl-5-azatricyclo[4.3.0.01,4]nonane-5-carboxylate (PubChem CID 143164454) has the molecular formula C30H42ClN3O5S and a molecular weight of 592.20 g/mol. Its IUPAC name is [1-[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-propylmorpholin-3-yl]cyclopropyl] 8-piperidin-1-yl-5-azatricyclo[4.3.0.01,4]nonane-5-carboxylate.

Molecular Properties

• Compound Name: [1-[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-propylmorpholin-3-yl]cyclopropyl] 8-piperidin-1-yl-5-azatricyclo[4.3.0.01,4]nonane-5-carboxylate
• PubChem CID: 143164454
• Molecular Formula: C30H42ClN3O5S
• Molecular Weight: 592.20 g/mol
• Exact Mass: 591.25
• IUPAC Name: [1-[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-propylmorpholin-3-yl]cyclopropyl] 8-piperidin-1-yl-5-azatricyclo[4.3.0.01,4]nonane-5-carboxylate
• SMILES: CCC[C@@H]1COC[C@H](C2(OC(=O)N3C4CCC45CC(N4CCCCC4)CC35)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C30H42ClN3O5S/c1-2-6-22-19-38-20-27(34(22)40(36,37)24-9-7-21(31)8-10-24)30(13-14-30)39-28(35)33-25-11-12-29(25)18-23(17-26(29)33)32-15-4-3-5-16-32/h7-10,22-23,25-27H,2-6,11-20H2,1H3/t22-,23?,25?,26?,27-,29?/m1/s1
• InChIKey: FUBOHKKDMRDRBD-UPGNZWLYSA-N
• XLogP: 5.05
• TPSA: 79.39 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.20
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [1-[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-propylmorpholin-3-yl]cyclopropyl] 8-piperidin-1-yl-5-azatricyclo[4.3.0.01,4]nonane-5-carboxylate?

The IUPAC name of [1-[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-propylmorpholin-3-yl]cyclopropyl] 8-piperidin-1-yl-5-azatricyclo[4.3.0.01,4]nonane-5-carboxylate (CID 143164454) is [1-[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-propylmorpholin-3-yl]cyclopropyl] 8-piperidin-1-yl-5-azatricyclo[4.3.0.01,4]nonane-5-carboxylate.

What is the SMILES notation for [1-[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-propylmorpholin-3-yl]cyclopropyl] 8-piperidin-1-yl-5-azatricyclo[4.3.0.01,4]nonane-5-carboxylate?

The canonical SMILES for [1-[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-propylmorpholin-3-yl]cyclopropyl] 8-piperidin-1-yl-5-azatricyclo[4.3.0.01,4]nonane-5-carboxylate is CCC[C@@H]1COC[C@H](C2(OC(=O)N3C4CCC45CC(N4CCCCC4)CC35)CC2)N1S(=O)(=O)c1ccc(Cl)cc1.

What is the InChIKey of [1-[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-propylmorpholin-3-yl]cyclopropyl] 8-piperidin-1-yl-5-azatricyclo[4.3.0.01,4]nonane-5-carboxylate?

The InChIKey is FUBOHKKDMRDRBD-UPGNZWLYSA-N. The full InChI is InChI=1S/C30H42ClN3O5S/c1-2-6-22-19-38-20-27(34(22)40(36,37)24-9-7-21(31)8-10-24)30(13-14-30)39-28(35)33-25-11-12-29(25)18-23(17-26(29)33)32-15-4-3-5-16-32/h7-10,22-23,25-27H,2-6,11-20H2,1H3/t22-,23?,25?,26?,27-,29?/m1/s1.

What are the key properties of [1-[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-propylmorpholin-3-yl]cyclopropyl] 8-piperidin-1-yl-5-azatricyclo[4.3.0.01,4]nonane-5-carboxylate?

[1-[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-propylmorpholin-3-yl]cyclopropyl] 8-piperidin-1-yl-5-azatricyclo[4.3.0.01,4]nonane-5-carboxylate has a molecular weight of 592.20 g/mol, XLogP of 5.05, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-propylmorpholin-3-yl]cyclopropyl] 8-piperidin-1-yl-5-azatricyclo[4.3.0.01,4]nonane-5-carboxylate is sourced from PubChem (CID 143164454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).