5-[(1R)-2-[2-[3-(2-adamantylmethoxy)phenyl]ethylamino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one

C37H42N2O4 — CID 67520437

IUPAC5-[(1R)-2-[2-[3-(2-adamantylmethoxy)phenyl]ethylamino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one
SMILESO=c1ccc2c([C@@H](O)CNCCc3cccc(OCC4C5CC6CC(C5)CC4C6)c3)ccc(OCc3ccccc3)c2[nH]1
InChIInChI=1S/C37H42N2O4/c40-34(31-9-11-35(37-32(31)10-12-36(41)39-37)43-22-25-5-2-1-3-6-25)21-38-14-13-24-7-4-8-30(20-24)42-23-33-28-16-26-15-27(18-28)19-29(33)17-26/h1-12,20,26-29,33-34,38,40H,13-19,21-23H2,(H,39,41)/t26?,27?,28?,29?,33?,34-/m0/s1
InChIKeyOLCHWJWHAPNWCP-FRQUWLIVSA-N
MW578.75 g/mol
LogP6.42
Rot. Bonds12

About 5-[(1R)-2-[2-[3-(2-adamantylmethoxy)phenyl]ethylamino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one

5-[(1R)-2-[2-[3-(2-adamantylmethoxy)phenyl]ethylamino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one (PubChem CID 67520437) has the molecular formula C37H42N2O4 and a molecular weight of 578.75 g/mol. Its IUPAC name is 5-[(1R)-2-[2-[3-(2-adamantylmethoxy)phenyl]ethylamino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one.

Molecular Properties

Compound Name5-[(1R)-2-[2-[3-(2-adamantylmethoxy)phenyl]ethylamino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one
PubChem CID67520437
Molecular FormulaC37H42N2O4
Molecular Weight578.75 g/mol
Exact Mass578.31
IUPAC Name5-[(1R)-2-[2-[3-(2-adamantylmethoxy)phenyl]ethylamino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one
SMILESO=c1ccc2c([C@@H](O)CNCCc3cccc(OCC4C5CC6CC(C5)CC4C6)c3)ccc(OCc3ccccc3)c2[nH]1
InChIInChI=1S/C37H42N2O4/c40-34(31-9-11-35(37-32(31)10-12-36(41)39-37)43-22-25-5-2-1-3-6-25)21-38-14-13-24-7-4-8-30(20-24)42-23-33-28-16-26-15-27(18-28)19-29(33)17-26/h1-12,20,26-29,33-34,38,40H,13-19,21-23H2,(H,39,41)/t26?,27?,28?,29?,33?,34-/m0/s1
InChIKeyOLCHWJWHAPNWCP-FRQUWLIVSA-N
XLogP6.42
TPSA83.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.75
LogP ≤ 56.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[(1R)-2-[2-[3-(2-adamantylmethoxy)phenyl]ethylamino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one with MolForge

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Launch Full Analysis

Related Compounds

1-[3-[2-[[2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]-3-(2-phenylethyl)urea
CID 91481153
1-benzyl-3-[3-[2-[[2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]urea
CID 91610204
5-[(1R)-2-[2-[4-[4-(2-aminoethyl)anilino]phenyl]ethylamino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one
CID 66796190
5-[(1R)-1-hydroxy-2-[2-[4-(4-methoxy-3-phenylphenoxy)phenyl]ethylamino]ethyl]-8-phenylmethoxy-1H-quinolin-2-one
CID 68545832
1-[4-[2-[[(2S)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]-3-(3-phenylpropyl)urea
CID 66941449
5-[(1R)-2-[(4,7-dimethoxy-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one
CID 11386205
5-[2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one;oxalic acid
CID 175345091
5-[(1R)-2-[(2-benzylcyclopentyl)amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one
CID 69039761
5-[1-hydroxy-2-[(1-methylsulfonylpiperidin-4-yl)amino]ethyl]-8-phenylmethoxy-1H-quinolin-2-one
CID 175378779
8-hydroxy-5-[(1R)-1-hydroxy-2-(2-phenylethylamino)ethyl]-1H-quinolin-2-one
CID 140957131
5-[(2R)-1-[2-(4-methylphenyl)ethylamino]propan-2-yl]-8-phenylmethoxy-1H-quinolin-2-one
CID 143017414
5-[(1R)-1-hydroxy-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]-8-phenylmethoxy-1H-quinolin-2-one
CID 91493260

Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-2-[2-[3-(2-adamantylmethoxy)phenyl]ethylamino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one?
The IUPAC name of 5-[(1R)-2-[2-[3-(2-adamantylmethoxy)phenyl]ethylamino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one (CID 67520437) is 5-[(1R)-2-[2-[3-(2-adamantylmethoxy)phenyl]ethylamino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one.
What is the SMILES notation for 5-[(1R)-2-[2-[3-(2-adamantylmethoxy)phenyl]ethylamino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one?
The canonical SMILES for 5-[(1R)-2-[2-[3-(2-adamantylmethoxy)phenyl]ethylamino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one is O=c1ccc2c([C@@H](O)CNCCc3cccc(OCC4C5CC6CC(C5)CC4C6)c3)ccc(OCc3ccccc3)c2[nH]1.
What is the InChIKey of 5-[(1R)-2-[2-[3-(2-adamantylmethoxy)phenyl]ethylamino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one?
The InChIKey is OLCHWJWHAPNWCP-FRQUWLIVSA-N. The full InChI is InChI=1S/C37H42N2O4/c40-34(31-9-11-35(37-32(31)10-12-36(41)39-37)43-22-25-5-2-1-3-6-25)21-38-14-13-24-7-4-8-30(20-24)42-23-33-28-16-26-15-27(18-28)19-29(33)17-26/h1-12,20,26-29,33-34,38,40H,13-19,21-23H2,(H,39,41)/t26?,27?,28?,29?,33?,34-/m0/s1.
What are the key properties of 5-[(1R)-2-[2-[3-(2-adamantylmethoxy)phenyl]ethylamino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one?
5-[(1R)-2-[2-[3-(2-adamantylmethoxy)phenyl]ethylamino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one has a molecular weight of 578.75 g/mol, XLogP of 6.42, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-2-[2-[3-(2-adamantylmethoxy)phenyl]ethylamino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one is sourced from PubChem (CID 67520437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).