3-[2-[3-[[4-(3-cyano-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]propanamide;ethane

C41H53N7O6 — CID 142313442

About 3-[2-[3-[[4-(3-cyano-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]propanamide;ethane

3-[2-[3-[[4-(3-cyano-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]propanamide;ethane (PubChem CID 142313442) has the molecular formula C41H53N7O6 and a molecular weight of 739.92 g/mol. Its IUPAC name is 3-[2-[3-[[4-(3-cyano-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]propanamide;ethane.

Molecular Properties

• Compound Name: 3-[2-[3-[[4-(3-cyano-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]propanamide;ethane
• PubChem CID: 142313442
• Molecular Formula: C41H53N7O6
• Molecular Weight: 739.92 g/mol
• Exact Mass: 739.41
• IUPAC Name: 3-[2-[3-[[4-(3-cyano-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]propanamide;ethane
• SMILES: CC.N#Cc1cccnc1N1CCOC2(CCN(Cc3cccc(CCOCCC(=O)NCCNCC(O)c4ccc(O)c5[nH]c(=O)ccc45)c3)CC2)C1
• InChI: InChI=1S/C39H47N7O6.C2H6/c40-24-30-5-2-14-43-38(30)46-19-22-52-39(27-46)12-17-45(18-13-39)26-29-4-1-3-28(23-29)10-20-51-21-11-35(49)42-16-15-41-25-34(48)31-6-8-33(47)37-32(31)7-9-36(50)44-37;1-2/h1-9,14,23,34,41,47-48H,10-13,15-22,25-27H2,(H,42,49)(H,44,50);1-2H3
• InChIKey: AHUWSDGHWROUQT-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 176.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.92
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	5
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-(3-cyano-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]propanamide;ethane?

The IUPAC name of 3-[2-[3-[[4-(3-cyano-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]propanamide;ethane (CID 142313442) is 3-[2-[3-[[4-(3-cyano-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]propanamide;ethane.

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

The canonical SMILES for 3-[2-[3-[[4-(3-cyano-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]propanamide;ethane is CC.N#Cc1cccnc1N1CCOC2(CCN(Cc3cccc(CCOCCC(=O)NCCNCC(O)c4ccc(O)c5[nH]c(=O)ccc45)c3)CC2)C1.

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

The InChIKey is AHUWSDGHWROUQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47N7O6.C2H6/c40-24-30-5-2-14-43-38(30)46-19-22-52-39(27-46)12-17-45(18-13-39)26-29-4-1-3-28(23-29)10-20-51-21-11-35(49)42-16-15-41-25-34(48)31-6-8-33(47)37-32(31)7-9-36(50)44-37;1-2/h1-9,14,23,34,41,47-48H,10-13,15-22,25-27H2,(H,42,49)(H,44,50);1-2H3.

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

3-[2-[3-[[4-(3-cyano-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]propanamide;ethane has a molecular weight of 739.92 g/mol, XLogP of 3.79, 15 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-[[4-(3-cyano-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]propanamide;ethane is sourced from PubChem (CID 142313442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).