(E,5R)-N-benzyl-5-[(3S)-5-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]-3-hydroxy-2-oxo-1H-indol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide

C38H46N4O7 — CID 23759773

IUPAC(E,5R)-N-benzyl-5-[(3S)-5-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]-3-hydroxy-2-oxo-1H-indol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide
SMILESCCOc1ccc2c(c1)CC(NCCCCO)C(=O)N2c1ccc2c(c1)[C@@](O)([C@H](C)/C=C/CC(=O)N(CCO)Cc1ccccc1)C(=O)N2
InChIInChI=1S/C38H46N4O7/c1-3-49-30-15-17-34-28(22-30)23-33(39-18-7-8-20-43)36(46)42(34)29-14-16-32-31(24-29)38(48,37(47)40-32)26(2)10-9-13-35(45)41(19-21-44)25-27-11-5-4-6-12-27/h4-6,9-12,14-17,22,24,26,33,39,43-44,48H,3,7-8,13,18-21,23,25H2,1-2H3,(H,40,47)/b10-9+/t26-,33?,38+/m1/s1
InChIKeyYIRFYPYWEMOAGA-PQXKCBPESA-N
MW670.81 g/mol
LogP3.78
Rot. Bonds16

About (E,5R)-N-benzyl-5-[(3S)-5-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]-3-hydroxy-2-oxo-1H-indol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide

(E,5R)-N-benzyl-5-[(3S)-5-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]-3-hydroxy-2-oxo-1H-indol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide (PubChem CID 23759773) has the molecular formula C38H46N4O7 and a molecular weight of 670.81 g/mol. Its IUPAC name is (E,5R)-N-benzyl-5-[(3S)-5-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]-3-hydroxy-2-oxo-1H-indol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide.

Molecular Properties

Compound Name(E,5R)-N-benzyl-5-[(3S)-5-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]-3-hydroxy-2-oxo-1H-indol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide
PubChem CID23759773
Molecular FormulaC38H46N4O7
Molecular Weight670.81 g/mol
Exact Mass670.34
IUPAC Name(E,5R)-N-benzyl-5-[(3S)-5-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]-3-hydroxy-2-oxo-1H-indol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide
SMILESCCOc1ccc2c(c1)CC(NCCCCO)C(=O)N2c1ccc2c(c1)[C@@](O)([C@H](C)/C=C/CC(=O)N(CCO)Cc1ccccc1)C(=O)N2
InChIInChI=1S/C38H46N4O7/c1-3-49-30-15-17-34-28(22-30)23-33(39-18-7-8-20-43)36(46)42(34)29-14-16-32-31(24-29)38(48,37(47)40-32)26(2)10-9-13-35(45)41(19-21-44)25-27-11-5-4-6-12-27/h4-6,9-12,14-17,22,24,26,33,39,43-44,48H,3,7-8,13,18-21,23,25H2,1-2H3,(H,40,47)/b10-9+/t26-,33?,38+/m1/s1
InChIKeyYIRFYPYWEMOAGA-PQXKCBPESA-N
XLogP3.78
TPSA151.67 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500670.81
LogP ≤ 53.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E,5R)-N-benzyl-5-[(3S)-5-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]-3-hydroxy-2-oxo-1H-indol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E,5R)-N-benzyl-5-[(3S)-5-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]-3-hydroxy-2-oxo-1H-indol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide?
The IUPAC name of (E,5R)-N-benzyl-5-[(3S)-5-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]-3-hydroxy-2-oxo-1H-indol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide (CID 23759773) is (E,5R)-N-benzyl-5-[(3S)-5-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]-3-hydroxy-2-oxo-1H-indol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide.
What is the SMILES notation for (E,5R)-N-benzyl-5-[(3S)-5-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]-3-hydroxy-2-oxo-1H-indol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide?
The canonical SMILES for (E,5R)-N-benzyl-5-[(3S)-5-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]-3-hydroxy-2-oxo-1H-indol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide is CCOc1ccc2c(c1)CC(NCCCCO)C(=O)N2c1ccc2c(c1)[C@@](O)([C@H](C)/C=C/CC(=O)N(CCO)Cc1ccccc1)C(=O)N2.
What is the InChIKey of (E,5R)-N-benzyl-5-[(3S)-5-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]-3-hydroxy-2-oxo-1H-indol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide?
The InChIKey is YIRFYPYWEMOAGA-PQXKCBPESA-N. The full InChI is InChI=1S/C38H46N4O7/c1-3-49-30-15-17-34-28(22-30)23-33(39-18-7-8-20-43)36(46)42(34)29-14-16-32-31(24-29)38(48,37(47)40-32)26(2)10-9-13-35(45)41(19-21-44)25-27-11-5-4-6-12-27/h4-6,9-12,14-17,22,24,26,33,39,43-44,48H,3,7-8,13,18-21,23,25H2,1-2H3,(H,40,47)/b10-9+/t26-,33?,38+/m1/s1.
What are the key properties of (E,5R)-N-benzyl-5-[(3S)-5-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]-3-hydroxy-2-oxo-1H-indol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide?
(E,5R)-N-benzyl-5-[(3S)-5-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]-3-hydroxy-2-oxo-1H-indol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide has a molecular weight of 670.81 g/mol, XLogP of 3.78, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5R)-N-benzyl-5-[(3S)-5-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]-3-hydroxy-2-oxo-1H-indol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide is sourced from PubChem (CID 23759773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).