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

C38H62N4O5 — CID 176807181

About 3-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-3-oxo-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,13S,16S,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-(dimethylamino)acetyl]piperazin-1-yl]-3-oxo-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,13S,16S,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 176807181) has the molecular formula C38H62N4O5 and a molecular weight of 654.94 g/mol. Its IUPAC name is 3-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-3-oxo-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,13S,16S,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-(dimethylamino)acetyl]piperazin-1-yl]-3-oxo-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,13S,16S,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: 176807181
• Molecular Formula: C38H62N4O5
• Molecular Weight: 654.94 g/mol
• Exact Mass: 654.47
• IUPAC Name: 3-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-3-oxo-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,13S,16S,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: C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](NC(=O)CC(=O)N6CCN(C(=O)CN(C)C)CC6)CC[C@]5(C)C4CC[C@]3(C)[C@H]1[C@@H]2C
• InChI: InChI=1S/C38H62N4O5/c1-24-9-14-38(46-23-24)25(2)35-31(47-38)20-30-28-8-7-26-19-27(10-12-36(26,3)29(28)11-13-37(30,35)4)39-32(43)21-33(44)41-15-17-42(18-16-41)34(45)22-40(5)6/h24-31,35H,7-23H2,1-6H3,(H,39,43)/t24-,25-,26+,27-,28+,29?,30-,31-,35-,36-,37-,38+/m0/s1
• InChIKey: KJWODDKMPVCAPP-LRYUIVDGSA-N
• XLogP: 4.54
• TPSA: 91.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	654.94
LogP ≤ 5	4.54
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-(dimethylamino)acetyl]piperazin-1-yl]-3-oxo-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,13S,16S,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-(dimethylamino)acetyl]piperazin-1-yl]-3-oxo-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,13S,16S,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 176807181) is 3-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-3-oxo-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,13S,16S,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-(dimethylamino)acetyl]piperazin-1-yl]-3-oxo-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,13S,16S,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-(dimethylamino)acetyl]piperazin-1-yl]-3-oxo-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,13S,16S,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 C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](NC(=O)CC(=O)N6CCN(C(=O)CN(C)C)CC6)CC[C@]5(C)C4CC[C@]3(C)[C@H]1[C@@H]2C.

What is the InChIKey of 3-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-3-oxo-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,13S,16S,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 KJWODDKMPVCAPP-LRYUIVDGSA-N. The full InChI is InChI=1S/C38H62N4O5/c1-24-9-14-38(46-23-24)25(2)35-31(47-38)20-30-28-8-7-26-19-27(10-12-36(26,3)29(28)11-13-37(30,35)4)39-32(43)21-33(44)41-15-17-42(18-16-41)34(45)22-40(5)6/h24-31,35H,7-23H2,1-6H3,(H,39,43)/t24-,25-,26+,27-,28+,29?,30-,31-,35-,36-,37-,38+/m0/s1.

What are the key properties of 3-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-3-oxo-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,13S,16S,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-(dimethylamino)acetyl]piperazin-1-yl]-3-oxo-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,13S,16S,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 654.94 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-3-oxo-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,13S,16S,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 176807181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).