6-ethoxy-3-(4-hydroxybutylamino)-1-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-3,4-dihydroquinolin-2-one

C46H52N4O7 — CID 23760035

IUPAC6-ethoxy-3-(4-hydroxybutylamino)-1-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-3,4-dihydroquinolin-2-one
SMILESCCOc1ccc2c(c1)CC(NCCCCO)C(=O)N2c1cccc(CN2C(=O)[C@](O)([C@H](C)/C=C/CC(=O)N3Cc4ccccc4C[C@H]3CO)c3ccccc32)c1
InChIInChI=1S/C46H52N4O7/c1-3-57-38-20-21-41-35(26-38)27-40(47-22-8-9-23-51)44(54)50(41)36-16-11-13-32(24-36)28-49-42-18-7-6-17-39(42)46(56,45(49)55)31(2)12-10-19-43(53)48-29-34-15-5-4-14-33(34)25-37(48)30-52/h4-7,10-18,20-21,24,26,31,37,40,47,51-52,56H,3,8-9,19,22-23,25,27-30H2,1-2H3/b12-10+/t31-,37+,40?,46+/m1/s1
InChIKeyXJXSTKKFPUBCCL-MGDZINRFSA-N
MW772.94 g/mol
LogP5.30
Rot. Bonds15

About 6-ethoxy-3-(4-hydroxybutylamino)-1-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-3,4-dihydroquinolin-2-one

6-ethoxy-3-(4-hydroxybutylamino)-1-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-3,4-dihydroquinolin-2-one (PubChem CID 23760035) has the molecular formula C46H52N4O7 and a molecular weight of 772.94 g/mol. Its IUPAC name is 6-ethoxy-3-(4-hydroxybutylamino)-1-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-3,4-dihydroquinolin-2-one.

Molecular Properties

Compound Name6-ethoxy-3-(4-hydroxybutylamino)-1-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-3,4-dihydroquinolin-2-one
PubChem CID23760035
Molecular FormulaC46H52N4O7
Molecular Weight772.94 g/mol
Exact Mass772.38
IUPAC Name6-ethoxy-3-(4-hydroxybutylamino)-1-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-3,4-dihydroquinolin-2-one
SMILESCCOc1ccc2c(c1)CC(NCCCCO)C(=O)N2c1cccc(CN2C(=O)[C@](O)([C@H](C)/C=C/CC(=O)N3Cc4ccccc4C[C@H]3CO)c3ccccc32)c1
InChIInChI=1S/C46H52N4O7/c1-3-57-38-20-21-41-35(26-38)27-40(47-22-8-9-23-51)44(54)50(41)36-16-11-13-32(24-36)28-49-42-18-7-6-17-39(42)46(56,45(49)55)31(2)12-10-19-43(53)48-29-34-15-5-4-14-33(34)25-37(48)30-52/h4-7,10-18,20-21,24,26,31,37,40,47,51-52,56H,3,8-9,19,22-23,25,27-30H2,1-2H3/b12-10+/t31-,37+,40?,46+/m1/s1
InChIKeyXJXSTKKFPUBCCL-MGDZINRFSA-N
XLogP5.30
TPSA142.88 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.94
LogP ≤ 55.30
H-Bond Donors ≤ 54
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 6-ethoxy-3-(4-hydroxybutylamino)-1-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-3,4-dihydroquinolin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-3-(4-hydroxybutylamino)-1-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-3,4-dihydroquinolin-2-one?
The IUPAC name of 6-ethoxy-3-(4-hydroxybutylamino)-1-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-3,4-dihydroquinolin-2-one (CID 23760035) is 6-ethoxy-3-(4-hydroxybutylamino)-1-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-3,4-dihydroquinolin-2-one.
What is the SMILES notation for 6-ethoxy-3-(4-hydroxybutylamino)-1-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-3,4-dihydroquinolin-2-one?
The canonical SMILES for 6-ethoxy-3-(4-hydroxybutylamino)-1-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-3,4-dihydroquinolin-2-one is CCOc1ccc2c(c1)CC(NCCCCO)C(=O)N2c1cccc(CN2C(=O)[C@](O)([C@H](C)/C=C/CC(=O)N3Cc4ccccc4C[C@H]3CO)c3ccccc32)c1.
What is the InChIKey of 6-ethoxy-3-(4-hydroxybutylamino)-1-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-3,4-dihydroquinolin-2-one?
The InChIKey is XJXSTKKFPUBCCL-MGDZINRFSA-N. The full InChI is InChI=1S/C46H52N4O7/c1-3-57-38-20-21-41-35(26-38)27-40(47-22-8-9-23-51)44(54)50(41)36-16-11-13-32(24-36)28-49-42-18-7-6-17-39(42)46(56,45(49)55)31(2)12-10-19-43(53)48-29-34-15-5-4-14-33(34)25-37(48)30-52/h4-7,10-18,20-21,24,26,31,37,40,47,51-52,56H,3,8-9,19,22-23,25,27-30H2,1-2H3/b12-10+/t31-,37+,40?,46+/m1/s1.
What are the key properties of 6-ethoxy-3-(4-hydroxybutylamino)-1-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-3,4-dihydroquinolin-2-one?
6-ethoxy-3-(4-hydroxybutylamino)-1-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-3,4-dihydroquinolin-2-one has a molecular weight of 772.94 g/mol, XLogP of 5.30, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-3-(4-hydroxybutylamino)-1-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 23760035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).