3-[4-[2-(diethylamino)ethyl]piperazin-1-yl]-3-oxo-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]propanamide

C40H68N4O4 — CID 176807355

About 3-[4-[2-(diethylamino)ethyl]piperazin-1-yl]-3-oxo-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]propanamide

3-[4-[2-(diethylamino)ethyl]piperazin-1-yl]-3-oxo-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]propanamide (PubChem CID 176807355) has the molecular formula C40H68N4O4 and a molecular weight of 669.01 g/mol. Its IUPAC name is 3-[4-[2-(diethylamino)ethyl]piperazin-1-yl]-3-oxo-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]propanamide.

Molecular Properties

• Compound Name: 3-[4-[2-(diethylamino)ethyl]piperazin-1-yl]-3-oxo-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]propanamide
• PubChem CID: 176807355
• Molecular Formula: C40H68N4O4
• Molecular Weight: 669.01 g/mol
• Exact Mass: 668.52
• IUPAC Name: 3-[4-[2-(diethylamino)ethyl]piperazin-1-yl]-3-oxo-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]propanamide
• SMILES: CCN(CC)CCN1CCN(C(=O)CC(=O)N[C@@H]2CC[C@]3(C)C4CC[C@]5(C)[C@@H]6[C@H](C[C@H]5[C@@H]4CC[C@@H]3C2)O[C@]2(CC[C@H](C)CO2)[C@H]6C)CC1
• InChI: InChI=1S/C40H68N4O4/c1-7-42(8-2)17-18-43-19-21-44(22-20-43)36(46)25-35(45)41-30-12-14-38(5)29(23-30)9-10-31-32(38)13-15-39(6)33(31)24-34-37(39)28(4)40(48-34)16-11-27(3)26-47-40/h27-34,37H,7-26H2,1-6H3,(H,41,45)/t27-,28-,29+,30+,31+,32?,33-,34-,37-,38-,39-,40+/m0/s1
• InChIKey: HQHATQHHNBXTFN-PBKSPVCRSA-N
• XLogP: 5.79
• TPSA: 74.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.01
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(diethylamino)ethyl]piperazin-1-yl]-3-oxo-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]propanamide?

The IUPAC name of 3-[4-[2-(diethylamino)ethyl]piperazin-1-yl]-3-oxo-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]propanamide (CID 176807355) is 3-[4-[2-(diethylamino)ethyl]piperazin-1-yl]-3-oxo-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]propanamide.

What is the SMILES notation for 3-[4-[2-(diethylamino)ethyl]piperazin-1-yl]-3-oxo-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]propanamide?

The canonical SMILES for 3-[4-[2-(diethylamino)ethyl]piperazin-1-yl]-3-oxo-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]propanamide is CCN(CC)CCN1CCN(C(=O)CC(=O)N[C@@H]2CC[C@]3(C)C4CC[C@]5(C)[C@@H]6[C@H](C[C@H]5[C@@H]4CC[C@@H]3C2)O[C@]2(CC[C@H](C)CO2)[C@H]6C)CC1.

What is the InChIKey of 3-[4-[2-(diethylamino)ethyl]piperazin-1-yl]-3-oxo-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]propanamide?

The InChIKey is HQHATQHHNBXTFN-PBKSPVCRSA-N. The full InChI is InChI=1S/C40H68N4O4/c1-7-42(8-2)17-18-43-19-21-44(22-20-43)36(46)25-35(45)41-30-12-14-38(5)29(23-30)9-10-31-32(38)13-15-39(6)33(31)24-34-37(39)28(4)40(48-34)16-11-27(3)26-47-40/h27-34,37H,7-26H2,1-6H3,(H,41,45)/t27-,28-,29+,30+,31+,32?,33-,34-,37-,38-,39-,40+/m0/s1.

What are the key properties of 3-[4-[2-(diethylamino)ethyl]piperazin-1-yl]-3-oxo-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]propanamide?

3-[4-[2-(diethylamino)ethyl]piperazin-1-yl]-3-oxo-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]propanamide has a molecular weight of 669.01 g/mol, XLogP of 5.79, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-(diethylamino)ethyl]piperazin-1-yl]-3-oxo-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]propanamide is sourced from PubChem (CID 176807355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).