(3S)-3-[6-[(3S,4S)-1-[[2-[(4S)-2,2-dimethyloxan-4-yl]-8-fluoroquinolin-6-yl]methyl]-4-(methoxymethyl)pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C36H41FN4O6 — CID 170707813

IUPAC(3S)-3-[6-[(3S,4S)-1-[[2-[(4S)-2,2-dimethyloxan-4-yl]-8-fluoroquinolin-6-yl]methyl]-4-(methoxymethyl)pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCOC[C@@H]1CN(Cc2cc(F)c3nc([C@H]4CCOC(C)(C)C4)ccc3c2)C[C@H]1Oc1ccc2c(c1)CN([C@H]1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C36H41FN4O6/c1-36(2)15-23(10-11-46-36)29-7-4-22-12-21(13-28(37)33(22)38-29)16-40-17-25(20-45-3)31(19-40)47-26-5-6-27-24(14-26)18-41(35(27)44)30-8-9-32(42)39-34(30)43/h4-7,12-14,23,25,30-31H,8-11,15-20H2,1-3H3,(H,39,42,43)/t23-,25-,30-,31+/m0/s1
InChIKeyBJMMFLDTBVGHPK-APVDNHQMSA-N
MW644.74 g/mol
LogP4.33
Rot. Bonds8

About (3S)-3-[6-[(3S,4S)-1-[[2-[(4S)-2,2-dimethyloxan-4-yl]-8-fluoroquinolin-6-yl]methyl]-4-(methoxymethyl)pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

(3S)-3-[6-[(3S,4S)-1-[[2-[(4S)-2,2-dimethyloxan-4-yl]-8-fluoroquinolin-6-yl]methyl]-4-(methoxymethyl)pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 170707813) has the molecular formula C36H41FN4O6 and a molecular weight of 644.74 g/mol. Its IUPAC name is (3S)-3-[6-[(3S,4S)-1-[[2-[(4S)-2,2-dimethyloxan-4-yl]-8-fluoroquinolin-6-yl]methyl]-4-(methoxymethyl)pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name(3S)-3-[6-[(3S,4S)-1-[[2-[(4S)-2,2-dimethyloxan-4-yl]-8-fluoroquinolin-6-yl]methyl]-4-(methoxymethyl)pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID170707813
Molecular FormulaC36H41FN4O6
Molecular Weight644.74 g/mol
Exact Mass644.30
IUPAC Name(3S)-3-[6-[(3S,4S)-1-[[2-[(4S)-2,2-dimethyloxan-4-yl]-8-fluoroquinolin-6-yl]methyl]-4-(methoxymethyl)pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCOC[C@@H]1CN(Cc2cc(F)c3nc([C@H]4CCOC(C)(C)C4)ccc3c2)C[C@H]1Oc1ccc2c(c1)CN([C@H]1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C36H41FN4O6/c1-36(2)15-23(10-11-46-36)29-7-4-22-12-21(13-28(37)33(22)38-29)16-40-17-25(20-45-3)31(19-40)47-26-5-6-27-24(14-26)18-41(35(27)44)30-8-9-32(42)39-34(30)43/h4-7,12-14,23,25,30-31H,8-11,15-20H2,1-3H3,(H,39,42,43)/t23-,25-,30-,31+/m0/s1
InChIKeyBJMMFLDTBVGHPK-APVDNHQMSA-N
XLogP4.33
TPSA110.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.74
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3S)-3-[6-[(3S,4S)-1-[[2-[(4S)-2,2-dimethyloxan-4-yl]-8-fluoroquinolin-6-yl]methyl]-4-(methoxymethyl)pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Related Compounds

3-[6-[4-[5-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155167046
5-(4-fluorophenyl)-5-[[6-[(2-methylquinolin-4-yl)methoxy]-3-oxo-1H-isoindol-2-yl]methyl]imidazolidine-2,4-dione
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example S131 [WO2024006881]
CID 170708061
2-[(1S,12bS)-12b-ethyl-1-[4-(furan-2-ylcarbonyl)piperazin-1-yl]carbonyl-9-methoxy-4-oxidanylidene-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]ethanamide
CID 44601828
N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-indol-5-yl]phenyl]-4-phenoxybenzamide
CID 172460777
N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-indol-5-yl]phenyl]-4-ethoxybenzamide
CID 172468783
N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-indol-5-yl]phenyl]-4-[(2-methylpropan-2-yl)oxy]benzamide
CID 172470211
(R)-3-((R)-3-((1-(4-((1R,3R)-2-(2,2-difluoroethyl)-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-3-methoxyphenyl)piperidin-4-yl)methyl)-8-oxo-1,2,3,4,4a,5,8,10-octahydro-9H-pyrazino[1'',2'':4,5][1,4]oxazino[2,3-f]isoindol-9-yl)piperidine-2,6-dione
CID 170727197
(S)-3-((R)-7-((1-(4-((1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-3-methoxyphenyl)piperidin-4-yl)methyl)-1-oxo-1,3,5,5a,6,7,8,9-octahydro-2H-pyrazino[1'',2'':4,5][1,4]oxazino[2,3-e]isoindol-2-yl)piperidine-2,6-dione
CID 170727216
(R)-3-((R)-7-((1-(4-((1R,3R)-2-(2,2-difluoroethyl)-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-3-methoxyphenyl)piperidin-4-yl)methyl)-1-oxo-1,3,5,5a,6,7,8,9-octahydro-2H-pyrazino[1'',2'':4,5][1,4]oxazino[2,3-e]isoindol-2-yl)piperidine-2,6-dione
CID 170727556
(R)-3-((S)-7-((1-(4-((1R,3R)-2-(2,2-difluoroethyl)-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-3-methoxyphenyl)piperidin-4-yl)methyl)-1-oxo-1,3,5,5a,6,7,8,9-octahydro-2H-pyrazino[1'',2'':4,5][1,4]oxazino[2,3-e]isoindol-2-yl)piperidine-2,6-dione
CID 170727670

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[6-[(3S,4S)-1-[[2-[(4S)-2,2-dimethyloxan-4-yl]-8-fluoroquinolin-6-yl]methyl]-4-(methoxymethyl)pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of (3S)-3-[6-[(3S,4S)-1-[[2-[(4S)-2,2-dimethyloxan-4-yl]-8-fluoroquinolin-6-yl]methyl]-4-(methoxymethyl)pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 170707813) is (3S)-3-[6-[(3S,4S)-1-[[2-[(4S)-2,2-dimethyloxan-4-yl]-8-fluoroquinolin-6-yl]methyl]-4-(methoxymethyl)pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for (3S)-3-[6-[(3S,4S)-1-[[2-[(4S)-2,2-dimethyloxan-4-yl]-8-fluoroquinolin-6-yl]methyl]-4-(methoxymethyl)pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for (3S)-3-[6-[(3S,4S)-1-[[2-[(4S)-2,2-dimethyloxan-4-yl]-8-fluoroquinolin-6-yl]methyl]-4-(methoxymethyl)pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is COC[C@@H]1CN(Cc2cc(F)c3nc([C@H]4CCOC(C)(C)C4)ccc3c2)C[C@H]1Oc1ccc2c(c1)CN([C@H]1CCC(=O)NC1=O)C2=O.
What is the InChIKey of (3S)-3-[6-[(3S,4S)-1-[[2-[(4S)-2,2-dimethyloxan-4-yl]-8-fluoroquinolin-6-yl]methyl]-4-(methoxymethyl)pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is BJMMFLDTBVGHPK-APVDNHQMSA-N. The full InChI is InChI=1S/C36H41FN4O6/c1-36(2)15-23(10-11-46-36)29-7-4-22-12-21(13-28(37)33(22)38-29)16-40-17-25(20-45-3)31(19-40)47-26-5-6-27-24(14-26)18-41(35(27)44)30-8-9-32(42)39-34(30)43/h4-7,12-14,23,25,30-31H,8-11,15-20H2,1-3H3,(H,39,42,43)/t23-,25-,30-,31+/m0/s1.
What are the key properties of (3S)-3-[6-[(3S,4S)-1-[[2-[(4S)-2,2-dimethyloxan-4-yl]-8-fluoroquinolin-6-yl]methyl]-4-(methoxymethyl)pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
(3S)-3-[6-[(3S,4S)-1-[[2-[(4S)-2,2-dimethyloxan-4-yl]-8-fluoroquinolin-6-yl]methyl]-4-(methoxymethyl)pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 644.74 g/mol, XLogP of 4.33, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[6-[(3S,4S)-1-[[2-[(4S)-2,2-dimethyloxan-4-yl]-8-fluoroquinolin-6-yl]methyl]-4-(methoxymethyl)pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 170707813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).