3-oxo-3-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]-N-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanamide

C40H67N5O3 — CID 176807093

About 3-oxo-3-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]-N-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanamide

3-oxo-3-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]-N-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanamide (PubChem CID 176807093) has the molecular formula C40H67N5O3 and a molecular weight of 666.01 g/mol. Its IUPAC name is 3-oxo-3-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]-N-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanamide.

Molecular Properties

• Compound Name: 3-oxo-3-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]-N-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanamide
• PubChem CID: 176807093
• Molecular Formula: C40H67N5O3
• Molecular Weight: 666.01 g/mol
• Exact Mass: 665.52
• IUPAC Name: 3-oxo-3-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]-N-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanamide
• SMILES: C[C@@H]1CC[C@@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](NC(=O)CC(=O)N6CCN(CCN7CCCC7)CC6)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
• InChI: InChI=1S/C40H67N5O3/c1-27-9-14-40(41-26-27)28(2)37-34(48-40)24-33-31-8-7-29-23-30(10-12-38(29,3)32(31)11-13-39(33,37)4)42-35(46)25-36(47)45-21-19-44(20-22-45)18-17-43-15-5-6-16-43/h27-34,37,41H,5-26H2,1-4H3,(H,42,46)/t27-,28+,29-,30+,31-,32+,33+,34+,37+,38+,39+,40-/m1/s1
• InChIKey: ULWZNCFWMANIJY-LCYHCVLPSA-N
• XLogP: 5.12
• TPSA: 77.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.01
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
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-oxo-3-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]-N-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanamide?

The IUPAC name of 3-oxo-3-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]-N-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanamide (CID 176807093) is 3-oxo-3-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]-N-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanamide.

What is the SMILES notation for 3-oxo-3-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]-N-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanamide?

The canonical SMILES for 3-oxo-3-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]-N-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanamide is C[C@@H]1CC[C@@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](NC(=O)CC(=O)N6CCN(CCN7CCCC7)CC6)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C.

What is the InChIKey of 3-oxo-3-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]-N-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanamide?

The InChIKey is ULWZNCFWMANIJY-LCYHCVLPSA-N. The full InChI is InChI=1S/C40H67N5O3/c1-27-9-14-40(41-26-27)28(2)37-34(48-40)24-33-31-8-7-29-23-30(10-12-38(29,3)32(31)11-13-39(33,37)4)42-35(46)25-36(47)45-21-19-44(20-22-45)18-17-43-15-5-6-16-43/h27-34,37,41H,5-26H2,1-4H3,(H,42,46)/t27-,28+,29-,30+,31-,32+,33+,34+,37+,38+,39+,40-/m1/s1.

What are the key properties of 3-oxo-3-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]-N-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanamide?

3-oxo-3-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]-N-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanamide has a molecular weight of 666.01 g/mol, XLogP of 5.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-oxo-3-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]-N-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanamide is sourced from PubChem (CID 176807093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).