(3S,6S,9S,12R)-6-ethyl-9-(4-hydroxybutyl)-6-methyl-3-[[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone

C32H47N5O7 — CID 58726716

About (3S,6S,9S,12R)-6-ethyl-9-(4-hydroxybutyl)-6-methyl-3-[[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone

(3S,6S,9S,12R)-6-ethyl-9-(4-hydroxybutyl)-6-methyl-3-[[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (PubChem CID 58726716) has the molecular formula C32H47N5O7 and a molecular weight of 613.76 g/mol. Its IUPAC name is (3S,6S,9S,12R)-6-ethyl-9-(4-hydroxybutyl)-6-methyl-3-[[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone.

Molecular Properties

• Compound Name: (3S,6S,9S,12R)-6-ethyl-9-(4-hydroxybutyl)-6-methyl-3-[[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
• PubChem CID: 58726716
• Molecular Formula: C32H47N5O7
• Molecular Weight: 613.76 g/mol
• Exact Mass: 613.35
• IUPAC Name: (3S,6S,9S,12R)-6-ethyl-9-(4-hydroxybutyl)-6-methyl-3-[[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
• SMILES: CC[C@]1(C)NC(=O)[C@H](CCCCO)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccc(OCC(=O)N3CCCCC3)cc2)NC1=O
• InChI: InChI=1S/C32H47N5O7/c1-3-32(2)31(43)34-25(20-22-12-14-23(15-13-22)44-21-27(39)36-16-6-4-7-17-36)30(42)37-18-9-11-26(37)29(41)33-24(28(40)35-32)10-5-8-19-38/h12-15,24-26,38H,3-11,16-21H2,1-2H3,(H,33,41)(H,34,43)(H,35,40)/t24-,25-,26+,32-/m0/s1
• InChIKey: SOBBYGBHRABZSM-ZQIYOYMASA-N
• XLogP: 1.04
• TPSA: 157.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.76
LogP ≤ 5	1.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12R)-6-ethyl-9-(4-hydroxybutyl)-6-methyl-3-[[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?

The IUPAC name of (3S,6S,9S,12R)-6-ethyl-9-(4-hydroxybutyl)-6-methyl-3-[[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (CID 58726716) is (3S,6S,9S,12R)-6-ethyl-9-(4-hydroxybutyl)-6-methyl-3-[[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone.

What is the SMILES notation for (3S,6S,9S,12R)-6-ethyl-9-(4-hydroxybutyl)-6-methyl-3-[[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?

The canonical SMILES for (3S,6S,9S,12R)-6-ethyl-9-(4-hydroxybutyl)-6-methyl-3-[[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone is CC[C@]1(C)NC(=O)[C@H](CCCCO)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccc(OCC(=O)N3CCCCC3)cc2)NC1=O.

What is the InChIKey of (3S,6S,9S,12R)-6-ethyl-9-(4-hydroxybutyl)-6-methyl-3-[[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?

The InChIKey is SOBBYGBHRABZSM-ZQIYOYMASA-N. The full InChI is InChI=1S/C32H47N5O7/c1-3-32(2)31(43)34-25(20-22-12-14-23(15-13-22)44-21-27(39)36-16-6-4-7-17-36)30(42)37-18-9-11-26(37)29(41)33-24(28(40)35-32)10-5-8-19-38/h12-15,24-26,38H,3-11,16-21H2,1-2H3,(H,33,41)(H,34,43)(H,35,40)/t24-,25-,26+,32-/m0/s1.

What are the key properties of (3S,6S,9S,12R)-6-ethyl-9-(4-hydroxybutyl)-6-methyl-3-[[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?

(3S,6S,9S,12R)-6-ethyl-9-(4-hydroxybutyl)-6-methyl-3-[[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone has a molecular weight of 613.76 g/mol, XLogP of 1.04, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12R)-6-ethyl-9-(4-hydroxybutyl)-6-methyl-3-[[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone is sourced from PubChem (CID 58726716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).