3-(3-morpholin-4-ylazetidin-1-yl)-3-oxo-N-[(1R,2S,4S,5'R,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

C37H59N3O5 — CID 176807152

About 3-(3-morpholin-4-ylazetidin-1-yl)-3-oxo-N-[(1R,2S,4S,5'R,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-(3-morpholin-4-ylazetidin-1-yl)-3-oxo-N-[(1R,2S,4S,5'R,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 176807152) has the molecular formula C37H59N3O5 and a molecular weight of 625.89 g/mol. Its IUPAC name is 3-(3-morpholin-4-ylazetidin-1-yl)-3-oxo-N-[(1R,2S,4S,5'R,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-(3-morpholin-4-ylazetidin-1-yl)-3-oxo-N-[(1R,2S,4S,5'R,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: 176807152
• Molecular Formula: C37H59N3O5
• Molecular Weight: 625.89 g/mol
• Exact Mass: 625.45
• IUPAC Name: 3-(3-morpholin-4-ylazetidin-1-yl)-3-oxo-N-[(1R,2S,4S,5'R,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)N6CC(N7CCOCC7)C6)CC[C@]5(C)C4CC[C@]3(C)[C@H]1[C@@H]2C
• InChI: InChI=1S/C37H59N3O5/c1-23-7-12-37(44-22-23)24(2)34-31(45-37)18-30-28-6-5-25-17-26(8-10-35(25,3)29(28)9-11-36(30,34)4)38-32(41)19-33(42)40-20-27(21-40)39-13-15-43-16-14-39/h23-31,34H,5-22H2,1-4H3,(H,38,41)/t23-,24+,25-,26?,28-,29?,30+,31+,34+,35+,36+,37-/m1/s1
• InChIKey: CLOGKXULGRKAKJ-GJDQVFETSA-N
• XLogP: 4.85
• TPSA: 80.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.89
LogP ≤ 5	4.85
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-(3-morpholin-4-ylazetidin-1-yl)-3-oxo-N-[(1R,2S,4S,5'R,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-(3-morpholin-4-ylazetidin-1-yl)-3-oxo-N-[(1R,2S,4S,5'R,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 176807152) is 3-(3-morpholin-4-ylazetidin-1-yl)-3-oxo-N-[(1R,2S,4S,5'R,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-(3-morpholin-4-ylazetidin-1-yl)-3-oxo-N-[(1R,2S,4S,5'R,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-(3-morpholin-4-ylazetidin-1-yl)-3-oxo-N-[(1R,2S,4S,5'R,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)N6CC(N7CCOCC7)C6)CC[C@]5(C)C4CC[C@]3(C)[C@H]1[C@@H]2C.

What is the InChIKey of 3-(3-morpholin-4-ylazetidin-1-yl)-3-oxo-N-[(1R,2S,4S,5'R,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 CLOGKXULGRKAKJ-GJDQVFETSA-N. The full InChI is InChI=1S/C37H59N3O5/c1-23-7-12-37(44-22-23)24(2)34-31(45-37)18-30-28-6-5-25-17-26(8-10-35(25,3)29(28)9-11-36(30,34)4)38-32(41)19-33(42)40-20-27(21-40)39-13-15-43-16-14-39/h23-31,34H,5-22H2,1-4H3,(H,38,41)/t23-,24+,25-,26?,28-,29?,30+,31+,34+,35+,36+,37-/m1/s1.

What are the key properties of 3-(3-morpholin-4-ylazetidin-1-yl)-3-oxo-N-[(1R,2S,4S,5'R,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-(3-morpholin-4-ylazetidin-1-yl)-3-oxo-N-[(1R,2S,4S,5'R,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 625.89 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-morpholin-4-ylazetidin-1-yl)-3-oxo-N-[(1R,2S,4S,5'R,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 176807152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).