8-hydroxy-5-[1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]-3,4-dihydro-1H-quinolin-2-one

C22H28N2O4 — CID 59017260

IUPAC8-hydroxy-5-[1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]-3,4-dihydro-1H-quinolin-2-one
SMILESCOc1ccc(CC(C)(C)NCC(O)c2ccc(O)c3c2CCC(=O)N3)cc1
InChIInChI=1S/C22H28N2O4/c1-22(2,12-14-4-6-15(28-3)7-5-14)23-13-19(26)16-8-10-18(25)21-17(16)9-11-20(27)24-21/h4-8,10,19,23,25-26H,9,11-13H2,1-3H3,(H,24,27)
InChIKeyKSTSCLOJRHTWLX-UHFFFAOYSA-N
MW384.48 g/mol
LogP2.93
Rot. Bonds7

About 8-hydroxy-5-[1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]-3,4-dihydro-1H-quinolin-2-one

8-hydroxy-5-[1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 59017260) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is 8-hydroxy-5-[1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name8-hydroxy-5-[1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]-3,4-dihydro-1H-quinolin-2-one
PubChem CID59017260
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Name8-hydroxy-5-[1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]-3,4-dihydro-1H-quinolin-2-one
SMILESCOc1ccc(CC(C)(C)NCC(O)c2ccc(O)c3c2CCC(=O)N3)cc1
InChIInChI=1S/C22H28N2O4/c1-22(2,12-14-4-6-15(28-3)7-5-14)23-13-19(26)16-8-10-18(25)21-17(16)9-11-20(27)24-21/h4-8,10,19,23,25-26H,9,11-13H2,1-3H3,(H,24,27)
InChIKeyKSTSCLOJRHTWLX-UHFFFAOYSA-N
XLogP2.93
TPSA90.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-hydroxy-8-[1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one
CID 59017263
8-[2-[[1-(4-ethylphenyl)-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-5-hydroxy-4H-1,4-benzoxazin-3-one
CID 45483843
5-hydroxy-7-[1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]-3H-1,3-benzoxazol-2-one
CID 59017257
5-hydroxy-8-[1-hydroxy-2-[[2-methyl-1-(3-methylphenyl)propan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one
CID 45483816
(2S)-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propane-1,2-diol
CID 70597929
4-amino-N-[4-[2-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]phenyl]butanamide
CID 45484583
8-[2-[[1-(4-butoxyphenyl)-2-methylpropan-2-yl]amino]-1,3-dihydroxy-3-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)-4-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]butyl]-5-hydroxy-4H-1,4-benzoxazin-3-one
CID 69031522
5-hydroxy-8-[1-hydroxy-2-[[1-[2-(4-methoxyphenyl)ethyl]cyclopropyl]amino]ethyl]-4H-1,4-benzoxazin-3-one
CID 23106085
5-[2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-hydroxy-3,4-dihydro-1H-quinolin-2-one;propanedioic acid
CID 68875989
3-[3,4-difluoro-5-[(1S)-1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]phenyl]propanoic acid
CID 24957704
1-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]-3-propan-2-yloxypropan-2-ol
CID 22640903
1-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]-4-phenylbutan-2-ol
CID 22640950

Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-5-[1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 8-hydroxy-5-[1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]-3,4-dihydro-1H-quinolin-2-one (CID 59017260) is 8-hydroxy-5-[1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 8-hydroxy-5-[1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 8-hydroxy-5-[1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]-3,4-dihydro-1H-quinolin-2-one is COc1ccc(CC(C)(C)NCC(O)c2ccc(O)c3c2CCC(=O)N3)cc1.
What is the InChIKey of 8-hydroxy-5-[1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is KSTSCLOJRHTWLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-22(2,12-14-4-6-15(28-3)7-5-14)23-13-19(26)16-8-10-18(25)21-17(16)9-11-20(27)24-21/h4-8,10,19,23,25-26H,9,11-13H2,1-3H3,(H,24,27).
What are the key properties of 8-hydroxy-5-[1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]-3,4-dihydro-1H-quinolin-2-one?
8-hydroxy-5-[1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 384.48 g/mol, XLogP of 2.93, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-5-[1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 59017260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).