(3R,3'R,4'S,5'R)-5-bromo-1-[[4-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]phenyl]methyl]-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one

C48H57BrN4O8Si — CID 23759084

IUPAC(3R,3'R,4'S,5'R)-5-bromo-1-[[4-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]phenyl]methyl]-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one
SMILESCCOc1ccc2c(c1)CC(NCCCCO)C(=O)N2c1ccc(CN2C(=O)[C@]3(O[C@H](CC(=O)N4Cc5ccccc5C[C@H]4CO)[C@@H]([Si](C)(C)O)[C@@H]3C)c3cc(Br)ccc32)cc1
InChIInChI=1S/C48H57BrN4O8Si/c1-5-60-38-17-19-41-34(23-38)24-40(50-20-8-9-21-54)46(57)53(41)36-15-12-31(13-16-36)27-52-42-18-14-35(49)25-39(42)48(47(52)58)30(2)45(62(3,4)59)43(61-48)26-44(56)51-28-33-11-7-6-10-32(33)22-37(51)29-55/h6-7,10-19,23,25,30,37,40,43,45,50,54-55,59H,5,8-9,20-22,24,26-29H2,1-4H3/t30-,37-,40?,43+,45-,48+/m0/s1
InChIKeyJLFFEDKYJWAEGU-IEQSVWQCSA-N
MW925.99 g/mol
LogP6.48
Rot. Bonds14

About (3R,3'R,4'S,5'R)-5-bromo-1-[[4-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]phenyl]methyl]-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one

(3R,3'R,4'S,5'R)-5-bromo-1-[[4-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]phenyl]methyl]-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one (PubChem CID 23759084) has the molecular formula C48H57BrN4O8Si and a molecular weight of 925.99 g/mol. Its IUPAC name is (3R,3'R,4'S,5'R)-5-bromo-1-[[4-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]phenyl]methyl]-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one.

Molecular Properties

Compound Name(3R,3'R,4'S,5'R)-5-bromo-1-[[4-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]phenyl]methyl]-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one
PubChem CID23759084
Molecular FormulaC48H57BrN4O8Si
Molecular Weight925.99 g/mol
Exact Mass924.31
IUPAC Name(3R,3'R,4'S,5'R)-5-bromo-1-[[4-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]phenyl]methyl]-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one
SMILESCCOc1ccc2c(c1)CC(NCCCCO)C(=O)N2c1ccc(CN2C(=O)[C@]3(O[C@H](CC(=O)N4Cc5ccccc5C[C@H]4CO)[C@@H]([Si](C)(C)O)[C@@H]3C)c3cc(Br)ccc32)cc1
InChIInChI=1S/C48H57BrN4O8Si/c1-5-60-38-17-19-41-34(23-38)24-40(50-20-8-9-21-54)46(57)53(41)36-15-12-31(13-16-36)27-52-42-18-14-35(49)25-39(42)48(47(52)58)30(2)45(62(3,4)59)43(61-48)26-44(56)51-28-33-11-7-6-10-32(33)22-37(51)29-55/h6-7,10-19,23,25,30,37,40,43,45,50,54-55,59H,5,8-9,20-22,24,26-29H2,1-4H3/t30-,37-,40?,43+,45-,48+/m0/s1
InChIKeyJLFFEDKYJWAEGU-IEQSVWQCSA-N
XLogP6.48
TPSA152.11 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500925.99
LogP ≤ 56.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3R,3'R,4'S,5'R)-5-bromo-1-[[4-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]phenyl]methyl]-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one 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 (3R,3'R,4'S,5'R)-5-bromo-1-[[4-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]phenyl]methyl]-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one?
The IUPAC name of (3R,3'R,4'S,5'R)-5-bromo-1-[[4-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]phenyl]methyl]-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one (CID 23759084) is (3R,3'R,4'S,5'R)-5-bromo-1-[[4-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]phenyl]methyl]-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one.
What is the SMILES notation for (3R,3'R,4'S,5'R)-5-bromo-1-[[4-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]phenyl]methyl]-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one?
The canonical SMILES for (3R,3'R,4'S,5'R)-5-bromo-1-[[4-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]phenyl]methyl]-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one is CCOc1ccc2c(c1)CC(NCCCCO)C(=O)N2c1ccc(CN2C(=O)[C@]3(O[C@H](CC(=O)N4Cc5ccccc5C[C@H]4CO)[C@@H]([Si](C)(C)O)[C@@H]3C)c3cc(Br)ccc32)cc1.
What is the InChIKey of (3R,3'R,4'S,5'R)-5-bromo-1-[[4-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]phenyl]methyl]-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one?
The InChIKey is JLFFEDKYJWAEGU-IEQSVWQCSA-N. The full InChI is InChI=1S/C48H57BrN4O8Si/c1-5-60-38-17-19-41-34(23-38)24-40(50-20-8-9-21-54)46(57)53(41)36-15-12-31(13-16-36)27-52-42-18-14-35(49)25-39(42)48(47(52)58)30(2)45(62(3,4)59)43(61-48)26-44(56)51-28-33-11-7-6-10-32(33)22-37(51)29-55/h6-7,10-19,23,25,30,37,40,43,45,50,54-55,59H,5,8-9,20-22,24,26-29H2,1-4H3/t30-,37-,40?,43+,45-,48+/m0/s1.
What are the key properties of (3R,3'R,4'S,5'R)-5-bromo-1-[[4-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]phenyl]methyl]-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one?
(3R,3'R,4'S,5'R)-5-bromo-1-[[4-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]phenyl]methyl]-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one has a molecular weight of 925.99 g/mol, XLogP of 6.48, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3'R,4'S,5'R)-5-bromo-1-[[4-[6-ethoxy-3-(4-hydroxybutylamino)-2-oxo-3,4-dihydroquinolin-1-yl]phenyl]methyl]-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methylspiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23759084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).