3-[4-[4-(2-methylpropyl)piperazin-1-yl]piperidin-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

C43H72N4O4 — CID 176806969

About 3-[4-[4-(2-methylpropyl)piperazin-1-yl]piperidin-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-[4-(2-methylpropyl)piperazin-1-yl]piperidin-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 176806969) has the molecular formula C43H72N4O4 and a molecular weight of 709.07 g/mol. Its IUPAC name is 3-[4-[4-(2-methylpropyl)piperazin-1-yl]piperidin-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-[4-(2-methylpropyl)piperazin-1-yl]piperidin-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: 176806969
• Molecular Formula: C43H72N4O4
• Molecular Weight: 709.07 g/mol
• Exact Mass: 708.56
• IUPAC Name: 3-[4-[4-(2-methylpropyl)piperazin-1-yl]piperidin-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: CC(C)CN1CCN(C2CCN(C(=O)CC(=O)N[C@@H]3CC[C@]4(C)C5CC[C@]6(C)[C@@H]7[C@H](C[C@H]6[C@@H]5CC[C@@H]4C3)O[C@]3(CC[C@H](C)CO3)[C@H]7C)CC2)CC1
• InChI: InChI=1S/C43H72N4O4/c1-28(2)26-45-19-21-46(22-20-45)33-12-17-47(18-13-33)39(49)25-38(48)44-32-10-14-41(5)31(23-32)7-8-34-35(41)11-15-42(6)36(34)24-37-40(42)30(4)43(51-37)16-9-29(3)27-50-43/h28-37,40H,7-27H2,1-6H3,(H,44,48)/t29-,30-,31+,32+,34+,35?,36-,37-,40-,41-,42-,43+/m0/s1
• InChIKey: DYXSICJHKTTXPK-HPZZPPTNSA-N
• XLogP: 6.57
• TPSA: 74.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.07
LogP ≤ 5	6.57
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-[4-(2-methylpropyl)piperazin-1-yl]piperidin-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-[4-(2-methylpropyl)piperazin-1-yl]piperidin-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 176806969) is 3-[4-[4-(2-methylpropyl)piperazin-1-yl]piperidin-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-[4-(2-methylpropyl)piperazin-1-yl]piperidin-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-[4-(2-methylpropyl)piperazin-1-yl]piperidin-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 CC(C)CN1CCN(C2CCN(C(=O)CC(=O)N[C@@H]3CC[C@]4(C)C5CC[C@]6(C)[C@@H]7[C@H](C[C@H]6[C@@H]5CC[C@@H]4C3)O[C@]3(CC[C@H](C)CO3)[C@H]7C)CC2)CC1.

What is the InChIKey of 3-[4-[4-(2-methylpropyl)piperazin-1-yl]piperidin-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 DYXSICJHKTTXPK-HPZZPPTNSA-N. The full InChI is InChI=1S/C43H72N4O4/c1-28(2)26-45-19-21-46(22-20-45)33-12-17-47(18-13-33)39(49)25-38(48)44-32-10-14-41(5)31(23-32)7-8-34-35(41)11-15-42(6)36(34)24-37-40(42)30(4)43(51-37)16-9-29(3)27-50-43/h28-37,40H,7-27H2,1-6H3,(H,44,48)/t29-,30-,31+,32+,34+,35?,36-,37-,40-,41-,42-,43+/m0/s1.

What are the key properties of 3-[4-[4-(2-methylpropyl)piperazin-1-yl]piperidin-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-[4-(2-methylpropyl)piperazin-1-yl]piperidin-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 709.07 g/mol, XLogP of 6.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-(2-methylpropyl)piperazin-1-yl]piperidin-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 176806969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).