3-[2-[3-[[4-(1,2-benzothiazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-N-methylpropanamide

C41H50N6O6S — CID 134394891

About 3-[2-[3-[[4-(1,2-benzothiazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-N-methylpropanamide

3-[2-[3-[[4-(1,2-benzothiazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-N-methylpropanamide (PubChem CID 134394891) has the molecular formula C41H50N6O6S and a molecular weight of 754.95 g/mol. Its IUPAC name is 3-[2-[3-[[4-(1,2-benzothiazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-N-methylpropanamide.

Molecular Properties

• Compound Name: 3-[2-[3-[[4-(1,2-benzothiazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-N-methylpropanamide
• PubChem CID: 134394891
• Molecular Formula: C41H50N6O6S
• Molecular Weight: 754.95 g/mol
• Exact Mass: 754.35
• IUPAC Name: 3-[2-[3-[[4-(1,2-benzothiazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-N-methylpropanamide
• SMILES: CN(CCNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12)C(=O)CCOCCc1cccc(CN2CCC3(CC2)CN(c2nsc4ccccc24)CCO3)c1
• InChI: InChI=1S/C41H50N6O6S/c1-45(20-17-42-26-35(49)31-9-11-34(48)39-32(31)10-12-37(50)43-39)38(51)14-23-52-22-13-29-5-4-6-30(25-29)27-46-18-15-41(16-19-46)28-47(21-24-53-41)40-33-7-2-3-8-36(33)54-44-40/h2-12,25,35,42,48-49H,13-24,26-28H2,1H3,(H,43,50)/t35-/m0/s1
• InChIKey: RFZWAYQUHMBOQC-DHUJRADRSA-N
• XLogP: 4.45
• TPSA: 143.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.95
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[[4-(1,2-benzothiazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-N-methylpropanamide?

The IUPAC name of 3-[2-[3-[[4-(1,2-benzothiazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-N-methylpropanamide (CID 134394891) is 3-[2-[3-[[4-(1,2-benzothiazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-N-methylpropanamide.

What is the SMILES notation for 3-[2-[3-[[4-(1,2-benzothiazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-N-methylpropanamide?

The canonical SMILES for 3-[2-[3-[[4-(1,2-benzothiazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-N-methylpropanamide is CN(CCNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12)C(=O)CCOCCc1cccc(CN2CCC3(CC2)CN(c2nsc4ccccc24)CCO3)c1.

What is the InChIKey of 3-[2-[3-[[4-(1,2-benzothiazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-N-methylpropanamide?

The InChIKey is RFZWAYQUHMBOQC-DHUJRADRSA-N. The full InChI is InChI=1S/C41H50N6O6S/c1-45(20-17-42-26-35(49)31-9-11-34(48)39-32(31)10-12-37(50)43-39)38(51)14-23-52-22-13-29-5-4-6-30(25-29)27-46-18-15-41(16-19-46)28-47(21-24-53-41)40-33-7-2-3-8-36(33)54-44-40/h2-12,25,35,42,48-49H,13-24,26-28H2,1H3,(H,43,50)/t35-/m0/s1.

What are the key properties of 3-[2-[3-[[4-(1,2-benzothiazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-N-methylpropanamide?

3-[2-[3-[[4-(1,2-benzothiazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-N-methylpropanamide has a molecular weight of 754.95 g/mol, XLogP of 4.45, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-[[4-(1,2-benzothiazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-N-methylpropanamide is sourced from PubChem (CID 134394891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).