8-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-[[(2R)-2-hydroxy-2-phenylethyl]amino]phenyl]ethylamino]ethyl]-1H-quinolin-2-one

C27H29N3O4 — CID 57398384

IUPAC8-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-[[(2R)-2-hydroxy-2-phenylethyl]amino]phenyl]ethylamino]ethyl]-1H-quinolin-2-one
SMILESO=c1ccc2c([C@@H](O)CNCCc3ccc(NC[C@H](O)c4ccccc4)cc3)ccc(O)c2[nH]1
InChIInChI=1S/C27H29N3O4/c31-23-12-10-21(22-11-13-26(34)30-27(22)23)25(33)16-28-15-14-18-6-8-20(9-7-18)29-17-24(32)19-4-2-1-3-5-19/h1-13,24-25,28-29,31-33H,14-17H2,(H,30,34)/t24-,25-/m0/s1
InChIKeyJPMRNEDMPONOSJ-DQEYMECFSA-N
MW459.55 g/mol
LogP3.24
Rot. Bonds10

About 8-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-[[(2R)-2-hydroxy-2-phenylethyl]amino]phenyl]ethylamino]ethyl]-1H-quinolin-2-one

8-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-[[(2R)-2-hydroxy-2-phenylethyl]amino]phenyl]ethylamino]ethyl]-1H-quinolin-2-one (PubChem CID 57398384) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is 8-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-[[(2R)-2-hydroxy-2-phenylethyl]amino]phenyl]ethylamino]ethyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name8-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-[[(2R)-2-hydroxy-2-phenylethyl]amino]phenyl]ethylamino]ethyl]-1H-quinolin-2-one
PubChem CID57398384
Molecular FormulaC27H29N3O4
Molecular Weight459.55 g/mol
Exact Mass459.22
IUPAC Name8-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-[[(2R)-2-hydroxy-2-phenylethyl]amino]phenyl]ethylamino]ethyl]-1H-quinolin-2-one
SMILESO=c1ccc2c([C@@H](O)CNCCc3ccc(NC[C@H](O)c4ccccc4)cc3)ccc(O)c2[nH]1
InChIInChI=1S/C27H29N3O4/c31-23-12-10-21(22-11-13-26(34)30-27(22)23)25(33)16-28-15-14-18-6-8-20(9-7-18)29-17-24(32)19-4-2-1-3-5-19/h1-13,24-25,28-29,31-33H,14-17H2,(H,30,34)/t24-,25-/m0/s1
InChIKeyJPMRNEDMPONOSJ-DQEYMECFSA-N
XLogP3.24
TPSA117.61 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.55
LogP ≤ 53.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-[[(2R)-2-hydroxy-2-phenylethyl]amino]phenyl]ethylamino]ethyl]-1H-quinolin-2-one?
The IUPAC name of 8-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-[[(2R)-2-hydroxy-2-phenylethyl]amino]phenyl]ethylamino]ethyl]-1H-quinolin-2-one (CID 57398384) is 8-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-[[(2R)-2-hydroxy-2-phenylethyl]amino]phenyl]ethylamino]ethyl]-1H-quinolin-2-one.
What is the SMILES notation for 8-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-[[(2R)-2-hydroxy-2-phenylethyl]amino]phenyl]ethylamino]ethyl]-1H-quinolin-2-one?
The canonical SMILES for 8-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-[[(2R)-2-hydroxy-2-phenylethyl]amino]phenyl]ethylamino]ethyl]-1H-quinolin-2-one is O=c1ccc2c([C@@H](O)CNCCc3ccc(NC[C@H](O)c4ccccc4)cc3)ccc(O)c2[nH]1.
What is the InChIKey of 8-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-[[(2R)-2-hydroxy-2-phenylethyl]amino]phenyl]ethylamino]ethyl]-1H-quinolin-2-one?
The InChIKey is JPMRNEDMPONOSJ-DQEYMECFSA-N. The full InChI is InChI=1S/C27H29N3O4/c31-23-12-10-21(22-11-13-26(34)30-27(22)23)25(33)16-28-15-14-18-6-8-20(9-7-18)29-17-24(32)19-4-2-1-3-5-19/h1-13,24-25,28-29,31-33H,14-17H2,(H,30,34)/t24-,25-/m0/s1.
What are the key properties of 8-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-[[(2R)-2-hydroxy-2-phenylethyl]amino]phenyl]ethylamino]ethyl]-1H-quinolin-2-one?
8-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-[[(2R)-2-hydroxy-2-phenylethyl]amino]phenyl]ethylamino]ethyl]-1H-quinolin-2-one has a molecular weight of 459.55 g/mol, XLogP of 3.24, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-[[(2R)-2-hydroxy-2-phenylethyl]amino]phenyl]ethylamino]ethyl]-1H-quinolin-2-one is sourced from PubChem (CID 57398384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).