5-[(1R)-2-[2-[5-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one

C36H42N4O5S — CID 44815549

IUPAC5-[(1R)-2-[2-[5-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
SMILESO=c1ccc2c([C@@H](O)CNCCc3ccc(CNCCc4cnc([C@](O)(c5ccccc5)C5CCCCC5)o4)s3)ccc(O)c2[nH]1
InChIInChI=1S/C36H42N4O5S/c41-31-15-13-29(30-14-16-33(43)40-34(30)31)32(42)23-38-20-18-27-11-12-28(46-27)22-37-19-17-26-21-39-35(45-26)36(44,24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1,3-4,7-8,11-16,21,25,32,37-38,41-42,44H,2,5-6,9-10,17-20,22-23H2,(H,40,43)/t32-,36-/m0/s1
InChIKeyCJDAPTVWICCXSK-IKYOIFQTSA-N
MW642.82 g/mol
LogP5.30
Rot. Bonds14

About 5-[(1R)-2-[2-[5-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one

5-[(1R)-2-[2-[5-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one (PubChem CID 44815549) has the molecular formula C36H42N4O5S and a molecular weight of 642.82 g/mol. Its IUPAC name is 5-[(1R)-2-[2-[5-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one.

Molecular Properties

Compound Name5-[(1R)-2-[2-[5-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
PubChem CID44815549
Molecular FormulaC36H42N4O5S
Molecular Weight642.82 g/mol
Exact Mass642.29
IUPAC Name5-[(1R)-2-[2-[5-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
SMILESO=c1ccc2c([C@@H](O)CNCCc3ccc(CNCCc4cnc([C@](O)(c5ccccc5)C5CCCCC5)o4)s3)ccc(O)c2[nH]1
InChIInChI=1S/C36H42N4O5S/c41-31-15-13-29(30-14-16-33(43)40-34(30)31)32(42)23-38-20-18-27-11-12-28(46-27)22-37-19-17-26-21-39-35(45-26)36(44,24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1,3-4,7-8,11-16,21,25,32,37-38,41-42,44H,2,5-6,9-10,17-20,22-23H2,(H,40,43)/t32-,36-/m0/s1
InChIKeyCJDAPTVWICCXSK-IKYOIFQTSA-N
XLogP5.30
TPSA143.64 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500642.82
LogP ≤ 55.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5-[(1R)-2-[2-[5-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]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-[5-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one?
The IUPAC name of 5-[(1R)-2-[2-[5-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one (CID 44815549) is 5-[(1R)-2-[2-[5-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one.
What is the SMILES notation for 5-[(1R)-2-[2-[5-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one?
The canonical SMILES for 5-[(1R)-2-[2-[5-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one is O=c1ccc2c([C@@H](O)CNCCc3ccc(CNCCc4cnc([C@](O)(c5ccccc5)C5CCCCC5)o4)s3)ccc(O)c2[nH]1.
What is the InChIKey of 5-[(1R)-2-[2-[5-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one?
The InChIKey is CJDAPTVWICCXSK-IKYOIFQTSA-N. The full InChI is InChI=1S/C36H42N4O5S/c41-31-15-13-29(30-14-16-33(43)40-34(30)31)32(42)23-38-20-18-27-11-12-28(46-27)22-37-19-17-26-21-39-35(45-26)36(44,24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1,3-4,7-8,11-16,21,25,32,37-38,41-42,44H,2,5-6,9-10,17-20,22-23H2,(H,40,43)/t32-,36-/m0/s1.
What are the key properties of 5-[(1R)-2-[2-[5-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one?
5-[(1R)-2-[2-[5-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one has a molecular weight of 642.82 g/mol, XLogP of 5.30, 14 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-2-[2-[5-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one is sourced from PubChem (CID 44815549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).