5-[(1R)-2-[2-[2,6-difluoro-3-[[2-(5-methylthiophene-2-carbonyl)-2,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one

C35H40F2N4O4S — CID 70665452

IUPAC5-[(1R)-2-[2-[2,6-difluoro-3-[[2-(5-methylthiophene-2-carbonyl)-2,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
SMILESCc1ccc(C(=O)N2CCCC3(CCN(Cc4ccc(F)c(CCNC[C@H](O)c5ccc(O)c6[nH]c(=O)ccc56)c4F)CC3)C2)s1
InChIInChI=1S/C35H40F2N4O4S/c1-22-3-9-30(46-22)34(45)41-16-2-12-35(21-41)13-17-40(18-14-35)20-23-4-7-27(36)26(32(23)37)11-15-38-19-29(43)24-5-8-28(42)33-25(24)6-10-31(44)39-33/h3-10,29,38,42-43H,2,11-21H2,1H3,(H,39,44)/t29-/m0/s1
InChIKeyRLTDOVBDXPHXHR-LJAQVGFWSA-N
MW650.79 g/mol
LogP5.27
Rot. Bonds9

About 5-[(1R)-2-[2-[2,6-difluoro-3-[[2-(5-methylthiophene-2-carbonyl)-2,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one

5-[(1R)-2-[2-[2,6-difluoro-3-[[2-(5-methylthiophene-2-carbonyl)-2,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one (PubChem CID 70665452) has the molecular formula C35H40F2N4O4S and a molecular weight of 650.79 g/mol. Its IUPAC name is 5-[(1R)-2-[2-[2,6-difluoro-3-[[2-(5-methylthiophene-2-carbonyl)-2,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one.

Molecular Properties

Compound Name5-[(1R)-2-[2-[2,6-difluoro-3-[[2-(5-methylthiophene-2-carbonyl)-2,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
PubChem CID70665452
Molecular FormulaC35H40F2N4O4S
Molecular Weight650.79 g/mol
Exact Mass650.27
IUPAC Name5-[(1R)-2-[2-[2,6-difluoro-3-[[2-(5-methylthiophene-2-carbonyl)-2,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
SMILESCc1ccc(C(=O)N2CCCC3(CCN(Cc4ccc(F)c(CCNC[C@H](O)c5ccc(O)c6[nH]c(=O)ccc56)c4F)CC3)C2)s1
InChIInChI=1S/C35H40F2N4O4S/c1-22-3-9-30(46-22)34(45)41-16-2-12-35(21-41)13-17-40(18-14-35)20-23-4-7-27(36)26(32(23)37)11-15-38-19-29(43)24-5-8-28(42)33-25(24)6-10-31(44)39-33/h3-10,29,38,42-43H,2,11-21H2,1H3,(H,39,44)/t29-/m0/s1
InChIKeyRLTDOVBDXPHXHR-LJAQVGFWSA-N
XLogP5.27
TPSA108.90 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.79
LogP ≤ 55.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[(1R)-2-[2-[2,6-difluoro-3-[[2-(5-methylthiophene-2-carbonyl)-2,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-2-[2-[2,6-difluoro-3-[[2-(5-methylthiophene-2-carbonyl)-2,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one?
The IUPAC name of 5-[(1R)-2-[2-[2,6-difluoro-3-[[2-(5-methylthiophene-2-carbonyl)-2,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one (CID 70665452) is 5-[(1R)-2-[2-[2,6-difluoro-3-[[2-(5-methylthiophene-2-carbonyl)-2,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one.
What is the SMILES notation for 5-[(1R)-2-[2-[2,6-difluoro-3-[[2-(5-methylthiophene-2-carbonyl)-2,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one?
The canonical SMILES for 5-[(1R)-2-[2-[2,6-difluoro-3-[[2-(5-methylthiophene-2-carbonyl)-2,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one is Cc1ccc(C(=O)N2CCCC3(CCN(Cc4ccc(F)c(CCNC[C@H](O)c5ccc(O)c6[nH]c(=O)ccc56)c4F)CC3)C2)s1.
What is the InChIKey of 5-[(1R)-2-[2-[2,6-difluoro-3-[[2-(5-methylthiophene-2-carbonyl)-2,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one?
The InChIKey is RLTDOVBDXPHXHR-LJAQVGFWSA-N. The full InChI is InChI=1S/C35H40F2N4O4S/c1-22-3-9-30(46-22)34(45)41-16-2-12-35(21-41)13-17-40(18-14-35)20-23-4-7-27(36)26(32(23)37)11-15-38-19-29(43)24-5-8-28(42)33-25(24)6-10-31(44)39-33/h3-10,29,38,42-43H,2,11-21H2,1H3,(H,39,44)/t29-/m0/s1.
What are the key properties of 5-[(1R)-2-[2-[2,6-difluoro-3-[[2-(5-methylthiophene-2-carbonyl)-2,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one?
5-[(1R)-2-[2-[2,6-difluoro-3-[[2-(5-methylthiophene-2-carbonyl)-2,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one has a molecular weight of 650.79 g/mol, XLogP of 5.27, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-2-[2-[2,6-difluoro-3-[[2-(5-methylthiophene-2-carbonyl)-2,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one is sourced from PubChem (CID 70665452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).