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

C39H61N5O4 — CID 176806737

About 3-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]-3-oxo-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,13S,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-imidazol-1-ylethyl)piperazin-1-yl]-3-oxo-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,13S,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 176806737) has the molecular formula C39H61N5O4 and a molecular weight of 663.95 g/mol. Its IUPAC name is 3-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]-3-oxo-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,13S,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-imidazol-1-ylethyl)piperazin-1-yl]-3-oxo-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,13S,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: 176806737
• Molecular Formula: C39H61N5O4
• Molecular Weight: 663.95 g/mol
• Exact Mass: 663.47
• IUPAC Name: 3-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]-3-oxo-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,13S,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]5CC(NC(=O)CC(=O)N6CCN(CCn7ccnc7)CC6)CC[C@]5(C)C4CC[C@]3(C)[C@H]1[C@@H]2C
• InChI: InChI=1S/C39H61N5O4/c1-26-7-12-39(47-24-26)27(2)36-33(48-39)22-32-30-6-5-28-21-29(8-10-37(28,3)31(30)9-11-38(32,36)4)41-34(45)23-35(46)44-19-17-42(18-20-44)15-16-43-14-13-40-25-43/h13-14,25-33,36H,5-12,15-24H2,1-4H3,(H,41,45)/t26-,27-,28+,29?,30+,31?,32-,33-,36-,37-,38-,39+/m0/s1
• InChIKey: BXKBJCUIPKDCBZ-QOPLUHHJSA-N
• XLogP: 5.35
• TPSA: 88.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.95
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-imidazol-1-ylethyl)piperazin-1-yl]-3-oxo-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,13S,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-imidazol-1-ylethyl)piperazin-1-yl]-3-oxo-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,13S,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 176806737) is 3-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]-3-oxo-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,13S,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-imidazol-1-ylethyl)piperazin-1-yl]-3-oxo-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,13S,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-imidazol-1-ylethyl)piperazin-1-yl]-3-oxo-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,13S,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]5CC(NC(=O)CC(=O)N6CCN(CCn7ccnc7)CC6)CC[C@]5(C)C4CC[C@]3(C)[C@H]1[C@@H]2C.

What is the InChIKey of 3-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]-3-oxo-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,13S,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 BXKBJCUIPKDCBZ-QOPLUHHJSA-N. The full InChI is InChI=1S/C39H61N5O4/c1-26-7-12-39(47-24-26)27(2)36-33(48-39)22-32-30-6-5-28-21-29(8-10-37(28,3)31(30)9-11-38(32,36)4)41-34(45)23-35(46)44-19-17-42(18-20-44)15-16-43-14-13-40-25-43/h13-14,25-33,36H,5-12,15-24H2,1-4H3,(H,41,45)/t26-,27-,28+,29?,30+,31?,32-,33-,36-,37-,38-,39+/m0/s1.

What are the key properties of 3-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]-3-oxo-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,13S,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-imidazol-1-ylethyl)piperazin-1-yl]-3-oxo-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,13S,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 663.95 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]-3-oxo-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,13S,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 176806737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).