3-[7-[6-[3-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(pyridine-2-carbonyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-4-fluoroanilino]hexylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C43H45FN6O5S — CID 176912530

IUPAC3-[7-[6-[3-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(pyridine-2-carbonyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-4-fluoroanilino]hexylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(SCCCCCCNc4ccc(F)c(-c5ccc6c(c5)[C@H]5[C@H](CCN5C(=O)c5ccccn5)[C@@H](CO)N6)c4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C43H45FN6O5S/c44-33-13-12-27(45-18-4-1-2-6-21-56-38-10-7-8-28-32(38)24-50(42(28)54)37-15-16-39(52)48-41(37)53)23-30(33)26-11-14-34-31(22-26)40-29(36(25-51)47-34)17-20-49(40)43(55)35-9-3-5-19-46-35/h3,5,7-14,19,22-23,29,36-37,40,45,47,51H,1-2,4,6,15-18,20-21,24-25H2,(H,48,52,53)/t29-,36-,37?,40-/m1/s1
InChIKeyQYXUCTFLMNZCJH-WRROVGFTSA-N
MW776.93 g/mol
LogP6.40
Rot. Bonds13

About 3-[7-[6-[3-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(pyridine-2-carbonyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-4-fluoroanilino]hexylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[6-[3-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(pyridine-2-carbonyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-4-fluoroanilino]hexylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 176912530) has the molecular formula C43H45FN6O5S and a molecular weight of 776.93 g/mol. Its IUPAC name is 3-[7-[6-[3-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(pyridine-2-carbonyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-4-fluoroanilino]hexylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-[6-[3-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(pyridine-2-carbonyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-4-fluoroanilino]hexylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID176912530
Molecular FormulaC43H45FN6O5S
Molecular Weight776.93 g/mol
Exact Mass776.32
IUPAC Name3-[7-[6-[3-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(pyridine-2-carbonyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-4-fluoroanilino]hexylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(SCCCCCCNc4ccc(F)c(-c5ccc6c(c5)[C@H]5[C@H](CCN5C(=O)c5ccccn5)[C@@H](CO)N6)c4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C43H45FN6O5S/c44-33-13-12-27(45-18-4-1-2-6-21-56-38-10-7-8-28-32(38)24-50(42(28)54)37-15-16-39(52)48-41(37)53)23-30(33)26-11-14-34-31(22-26)40-29(36(25-51)47-34)17-20-49(40)43(55)35-9-3-5-19-46-35/h3,5,7-14,19,22-23,29,36-37,40,45,47,51H,1-2,4,6,15-18,20-21,24-25H2,(H,48,52,53)/t29-,36-,37?,40-/m1/s1
InChIKeyQYXUCTFLMNZCJH-WRROVGFTSA-N
XLogP6.40
TPSA143.97 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.93
LogP ≤ 56.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[7-[6-[3-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(pyridine-2-carbonyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-4-fluoroanilino]hexylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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

Launch Full Analysis

Related Compounds

N-[3-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]phenyl]-2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]ethoxy]ethoxy]acetamide
CID 176912443
N-[3-[(3aR,4R,9bR)-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]phenyl]-4-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]propyl]piperazin-1-yl]butanamide
CID 176912499
3-[3-oxo-7-[8-(pyrimidin-4-ylamino)octylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154689927
3-[7-[6-[[5-[2-[(3aS,4S,9bR)-1-(cyclohexanecarbonyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]ethynyl]-2-pyridinyl]amino]hexylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 176912648
N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]pentyl]acetamide
CID 154689456
[(3aS,4S,9bS)-4-(hydroxymethyl)-8-(3-methoxyphenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-pyridin-2-ylmethanone
CID 54665658
12-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]dodecanoic acid
CID 153351519
3-[3-oxo-7-(8-piperazin-1-yloctylsulfanyl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154689464
3-[7-[7-(azocan-1-yl)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154689925
3-[3-oxo-7-(8-sulfanyloctylsulfanyl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154689612
3-[7-[6-(cyclohexylmethylamino)hexylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154689383
3-[7-[7-(3-fluoro-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155665381

Frequently Asked Questions

What is the IUPAC name of 3-[7-[6-[3-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(pyridine-2-carbonyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-4-fluoroanilino]hexylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-[6-[3-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(pyridine-2-carbonyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-4-fluoroanilino]hexylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 176912530) is 3-[7-[6-[3-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(pyridine-2-carbonyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-4-fluoroanilino]hexylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-[6-[3-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(pyridine-2-carbonyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-4-fluoroanilino]hexylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-[6-[3-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(pyridine-2-carbonyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-4-fluoroanilino]hexylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(SCCCCCCNc4ccc(F)c(-c5ccc6c(c5)[C@H]5[C@H](CCN5C(=O)c5ccccn5)[C@@H](CO)N6)c4)cccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[7-[6-[3-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(pyridine-2-carbonyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-4-fluoroanilino]hexylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is QYXUCTFLMNZCJH-WRROVGFTSA-N. The full InChI is InChI=1S/C43H45FN6O5S/c44-33-13-12-27(45-18-4-1-2-6-21-56-38-10-7-8-28-32(38)24-50(42(28)54)37-15-16-39(52)48-41(37)53)23-30(33)26-11-14-34-31(22-26)40-29(36(25-51)47-34)17-20-49(40)43(55)35-9-3-5-19-46-35/h3,5,7-14,19,22-23,29,36-37,40,45,47,51H,1-2,4,6,15-18,20-21,24-25H2,(H,48,52,53)/t29-,36-,37?,40-/m1/s1.
What are the key properties of 3-[7-[6-[3-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(pyridine-2-carbonyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-4-fluoroanilino]hexylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-[6-[3-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(pyridine-2-carbonyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-4-fluoroanilino]hexylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 776.93 g/mol, XLogP of 6.40, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[6-[3-[(3aR,4S,9bR)-4-(hydroxymethyl)-1-(pyridine-2-carbonyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-8-yl]-4-fluoroanilino]hexylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 176912530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).