5-[(1R)-2-[2-[4-(4-ethoxyanilino)phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one

C27H29N3O4 — CID 10173878

IUPAC5-[(1R)-2-[2-[4-(4-ethoxyanilino)phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
SMILESCCOc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1
InChIInChI=1S/C27H29N3O4/c1-2-34-21-9-7-20(8-10-21)29-19-5-3-18(4-6-19)15-16-28-17-25(32)22-11-13-24(31)27-23(22)12-14-26(33)30-27/h3-14,25,28-29,31-32H,2,15-17H2,1H3,(H,30,33)/t25-/m0/s1
InChIKeyCOPATRABLBBGEU-VWLOTQADSA-N
MW459.55 g/mol
LogP4.24
Rot. Bonds10

About 5-[(1R)-2-[2-[4-(4-ethoxyanilino)phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one

5-[(1R)-2-[2-[4-(4-ethoxyanilino)phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one (PubChem CID 10173878) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is 5-[(1R)-2-[2-[4-(4-ethoxyanilino)phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one.

Molecular Properties

Compound Name5-[(1R)-2-[2-[4-(4-ethoxyanilino)phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
PubChem CID10173878
Molecular FormulaC27H29N3O4
Molecular Weight459.55 g/mol
Exact Mass459.22
IUPAC Name5-[(1R)-2-[2-[4-(4-ethoxyanilino)phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
SMILESCCOc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1
InChIInChI=1S/C27H29N3O4/c1-2-34-21-9-7-20(8-10-21)29-19-5-3-18(4-6-19)15-16-28-17-25(32)22-11-13-24(31)27-23(22)12-14-26(33)30-27/h3-14,25,28-29,31-32H,2,15-17H2,1H3,(H,30,33)/t25-/m0/s1
InChIKeyCOPATRABLBBGEU-VWLOTQADSA-N
XLogP4.24
TPSA106.61 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 54.24
H-Bond Donors ≤ 55
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 5-[(1R)-2-[2-[4-(4-ethoxyanilino)phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one?
The IUPAC name of 5-[(1R)-2-[2-[4-(4-ethoxyanilino)phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one (CID 10173878) is 5-[(1R)-2-[2-[4-(4-ethoxyanilino)phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one.
What is the SMILES notation for 5-[(1R)-2-[2-[4-(4-ethoxyanilino)phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one?
The canonical SMILES for 5-[(1R)-2-[2-[4-(4-ethoxyanilino)phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one is CCOc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1.
What is the InChIKey of 5-[(1R)-2-[2-[4-(4-ethoxyanilino)phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one?
The InChIKey is COPATRABLBBGEU-VWLOTQADSA-N. The full InChI is InChI=1S/C27H29N3O4/c1-2-34-21-9-7-20(8-10-21)29-19-5-3-18(4-6-19)15-16-28-17-25(32)22-11-13-24(31)27-23(22)12-14-26(33)30-27/h3-14,25,28-29,31-32H,2,15-17H2,1H3,(H,30,33)/t25-/m0/s1.
What are the key properties of 5-[(1R)-2-[2-[4-(4-ethoxyanilino)phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one?
5-[(1R)-2-[2-[4-(4-ethoxyanilino)phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one has a molecular weight of 459.55 g/mol, XLogP of 4.24, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-2-[2-[4-(4-ethoxyanilino)phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one is sourced from PubChem (CID 10173878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).