(2S)-2-(3-butoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(3-morpholin-4-ylpropyl)-2H-pyrrol-5-one

C27H34N2O6 — CID 27304724

IUPAC(2S)-2-(3-butoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(3-morpholin-4-ylpropyl)-2H-pyrrol-5-one
SMILESCCCCOc1cccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCN2CCOCC2)c1
InChIInChI=1S/C27H34N2O6/c1-3-4-15-34-21-8-5-7-20(18-21)24-23(25(30)22-10-9-19(2)35-22)26(31)27(32)29(24)12-6-11-28-13-16-33-17-14-28/h5,7-10,18,24,31H,3-4,6,11-17H2,1-2H3/t24-/m0/s1
InChIKeyRQOGNVAVMGANHH-DEOSSOPVSA-N
MW482.58 g/mol
LogP4.07
Rot. Bonds11

About (2S)-2-(3-butoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(3-morpholin-4-ylpropyl)-2H-pyrrol-5-one

(2S)-2-(3-butoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(3-morpholin-4-ylpropyl)-2H-pyrrol-5-one (PubChem CID 27304724) has the molecular formula C27H34N2O6 and a molecular weight of 482.58 g/mol. Its IUPAC name is (2S)-2-(3-butoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(3-morpholin-4-ylpropyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2S)-2-(3-butoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(3-morpholin-4-ylpropyl)-2H-pyrrol-5-one
PubChem CID27304724
Molecular FormulaC27H34N2O6
Molecular Weight482.58 g/mol
Exact Mass482.24
IUPAC Name(2S)-2-(3-butoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(3-morpholin-4-ylpropyl)-2H-pyrrol-5-one
SMILESCCCCOc1cccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCN2CCOCC2)c1
InChIInChI=1S/C27H34N2O6/c1-3-4-15-34-21-8-5-7-20(18-21)24-23(25(30)22-10-9-19(2)35-22)26(31)27(32)29(24)12-6-11-28-13-16-33-17-14-28/h5,7-10,18,24,31H,3-4,6,11-17H2,1-2H3/t24-/m0/s1
InChIKeyRQOGNVAVMGANHH-DEOSSOPVSA-N
XLogP4.07
TPSA92.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(3-morpholin-4-ylpropyl)-2-(3-propoxyphenyl)-2H-pyrrol-5-one
CID 28798477
2-(3-butoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(2-morpholin-4-ylethyl)-2H-pyrrol-5-one
CID 3421301
4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(3-morpholin-4-ylpropyl)-2-(4-propoxyphenyl)-2H-pyrrol-5-one
CID 2933980
2-(3-butoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-2H-pyrrol-5-one
CID 4735277
4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(5-methylfuran-2-carbonyl)-2-(3-pentoxyphenyl)-2H-pyrrol-5-one
CID 3424438
(2R)-1-[3-(dibutylamino)propyl]-2-(3-ethoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 27305570
2-(4-butoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-2H-pyrrol-5-one
CID 3481015
2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(3-morpholin-4-ylpropyl)-2H-pyrrol-5-one
CID 3427346
(2S)-2-(3-butoxyphenyl)-1-(furan-2-ylmethyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 9498438
2-(3-ethoxyphenyl)-4-hydroxy-1-(2-methoxyethyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 3421860
2-(2,3-dimethoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(3-morpholin-4-ylpropyl)-2H-pyrrol-5-one
CID 23881758
(2R)-1-[2-(dimethylamino)ethyl]-2-(3-ethoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 7274659

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-butoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(3-morpholin-4-ylpropyl)-2H-pyrrol-5-one?
The IUPAC name of (2S)-2-(3-butoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(3-morpholin-4-ylpropyl)-2H-pyrrol-5-one (CID 27304724) is (2S)-2-(3-butoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(3-morpholin-4-ylpropyl)-2H-pyrrol-5-one.
What is the SMILES notation for (2S)-2-(3-butoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(3-morpholin-4-ylpropyl)-2H-pyrrol-5-one?
The canonical SMILES for (2S)-2-(3-butoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(3-morpholin-4-ylpropyl)-2H-pyrrol-5-one is CCCCOc1cccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCN2CCOCC2)c1.
What is the InChIKey of (2S)-2-(3-butoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(3-morpholin-4-ylpropyl)-2H-pyrrol-5-one?
The InChIKey is RQOGNVAVMGANHH-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H34N2O6/c1-3-4-15-34-21-8-5-7-20(18-21)24-23(25(30)22-10-9-19(2)35-22)26(31)27(32)29(24)12-6-11-28-13-16-33-17-14-28/h5,7-10,18,24,31H,3-4,6,11-17H2,1-2H3/t24-/m0/s1.
What are the key properties of (2S)-2-(3-butoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(3-morpholin-4-ylpropyl)-2H-pyrrol-5-one?
(2S)-2-(3-butoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(3-morpholin-4-ylpropyl)-2H-pyrrol-5-one has a molecular weight of 482.58 g/mol, XLogP of 4.07, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-butoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(3-morpholin-4-ylpropyl)-2H-pyrrol-5-one is sourced from PubChem (CID 27304724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).