3-[5-[(4-isoquinolin-5-ylpiperidin-1-yl)methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione

C28H30N4O2S — CID 176674822

IUPAC3-[5-[(4-isoquinolin-5-ylpiperidin-1-yl)methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(CN4CCC(c5cccc6cnccc56)CC4)ccc3C2S)C(=O)N1
InChIInChI=1S/C28H30N4O2S/c33-26-7-6-25(27(34)30-26)32-17-21-14-18(4-5-24(21)28(32)35)16-31-12-9-19(10-13-31)22-3-1-2-20-15-29-11-8-23(20)22/h1-5,8,11,14-15,19,25,28,35H,6-7,9-10,12-13,16-17H2,(H,30,33,34)
InChIKeyGWTYVXFOJCBUPU-UHFFFAOYSA-N
MW486.64 g/mol
LogP4.16
Rot. Bonds4

About 3-[5-[(4-isoquinolin-5-ylpiperidin-1-yl)methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione

3-[5-[(4-isoquinolin-5-ylpiperidin-1-yl)methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione (PubChem CID 176674822) has the molecular formula C28H30N4O2S and a molecular weight of 486.64 g/mol. Its IUPAC name is 3-[5-[(4-isoquinolin-5-ylpiperidin-1-yl)methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-[(4-isoquinolin-5-ylpiperidin-1-yl)methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
PubChem CID176674822
Molecular FormulaC28H30N4O2S
Molecular Weight486.64 g/mol
Exact Mass486.21
IUPAC Name3-[5-[(4-isoquinolin-5-ylpiperidin-1-yl)methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(CN4CCC(c5cccc6cnccc56)CC4)ccc3C2S)C(=O)N1
InChIInChI=1S/C28H30N4O2S/c33-26-7-6-25(27(34)30-26)32-17-21-14-18(4-5-24(21)28(32)35)16-31-12-9-19(10-13-31)22-3-1-2-20-15-29-11-8-23(20)22/h1-5,8,11,14-15,19,25,28,35H,6-7,9-10,12-13,16-17H2,(H,30,33,34)
InChIKeyGWTYVXFOJCBUPU-UHFFFAOYSA-N
XLogP4.16
TPSA65.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.64
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-[5-[[4-(6-chloro-2-pyridinyl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674566
3-[5-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674891
3-[5-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674706
2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[(4-isoquinolin-5-ylpiperidin-1-yl)methyl]isoindole-1,3-dione
CID 172611356
3-[5-[[4-(3-fluorophenyl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674763
3-[5-[[4-(6-chloro-3-pyridinyl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674801
3-[5-[[3-(7-fluoroquinolin-4-yl)azetidin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674680
3-[5-[[4-(3,4-difluoro-2-pyridinyl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674884
3-[1-sulfanyl-5-[(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methyl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674688
3-[1-sulfanyl-6-[[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674540
3-[6-[[4-(6-chloro-2-pyridinyl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674393
3-[1-sulfanyl-5-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674559

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4-isoquinolin-5-ylpiperidin-1-yl)methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-[(4-isoquinolin-5-ylpiperidin-1-yl)methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione (CID 176674822) is 3-[5-[(4-isoquinolin-5-ylpiperidin-1-yl)methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-[(4-isoquinolin-5-ylpiperidin-1-yl)methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-[(4-isoquinolin-5-ylpiperidin-1-yl)methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(CN4CCC(c5cccc6cnccc56)CC4)ccc3C2S)C(=O)N1.
What is the InChIKey of 3-[5-[(4-isoquinolin-5-ylpiperidin-1-yl)methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?
The InChIKey is GWTYVXFOJCBUPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O2S/c33-26-7-6-25(27(34)30-26)32-17-21-14-18(4-5-24(21)28(32)35)16-31-12-9-19(10-13-31)22-3-1-2-20-15-29-11-8-23(20)22/h1-5,8,11,14-15,19,25,28,35H,6-7,9-10,12-13,16-17H2,(H,30,33,34).
What are the key properties of 3-[5-[(4-isoquinolin-5-ylpiperidin-1-yl)methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?
3-[5-[(4-isoquinolin-5-ylpiperidin-1-yl)methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione has a molecular weight of 486.64 g/mol, XLogP of 4.16, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4-isoquinolin-5-ylpiperidin-1-yl)methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 176674822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).