5-(dithiolan-3-yl)-1-[3-(isoquinolin-5-ylamino)piperidin-1-yl]pentan-1-one

C22H29N3OS2 — CID 138707854

IUPAC5-(dithiolan-3-yl)-1-[3-(isoquinolin-5-ylamino)piperidin-1-yl]pentan-1-one
SMILESO=C(CCCCC1CCSS1)N1CCCC(Nc2cccc3cnccc23)C1
InChIInChI=1S/C22H29N3OS2/c26-22(9-2-1-7-19-11-14-27-28-19)25-13-4-6-18(16-25)24-21-8-3-5-17-15-23-12-10-20(17)21/h3,5,8,10,12,15,18-19,24H,1-2,4,6-7,9,11,13-14,16H2
InChIKeyUHTHJNNSWZWKQF-UHFFFAOYSA-N
MW415.63 g/mol
LogP5.35
Rot. Bonds7

About 5-(dithiolan-3-yl)-1-[3-(isoquinolin-5-ylamino)piperidin-1-yl]pentan-1-one

5-(dithiolan-3-yl)-1-[3-(isoquinolin-5-ylamino)piperidin-1-yl]pentan-1-one (PubChem CID 138707854) has the molecular formula C22H29N3OS2 and a molecular weight of 415.63 g/mol. Its IUPAC name is 5-(dithiolan-3-yl)-1-[3-(isoquinolin-5-ylamino)piperidin-1-yl]pentan-1-one.

Molecular Properties

Compound Name5-(dithiolan-3-yl)-1-[3-(isoquinolin-5-ylamino)piperidin-1-yl]pentan-1-one
PubChem CID138707854
Molecular FormulaC22H29N3OS2
Molecular Weight415.63 g/mol
Exact Mass415.18
IUPAC Name5-(dithiolan-3-yl)-1-[3-(isoquinolin-5-ylamino)piperidin-1-yl]pentan-1-one
SMILESO=C(CCCCC1CCSS1)N1CCCC(Nc2cccc3cnccc23)C1
InChIInChI=1S/C22H29N3OS2/c26-22(9-2-1-7-19-11-14-27-28-19)25-13-4-6-18(16-25)24-21-8-3-5-17-15-23-12-10-20(17)21/h3,5,8,10,12,15,18-19,24H,1-2,4,6-7,9,11,13-14,16H2
InChIKeyUHTHJNNSWZWKQF-UHFFFAOYSA-N
XLogP5.35
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.63
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-(dithiolan-3-yl)-1-[3-(isoquinolin-5-ylamino)piperidin-1-yl]pentan-1-one with MolForge

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Related Compounds

5-[(3R)-dithiolan-3-yl]-1-(3-pyridin-3-yloxyazetidin-1-yl)pentan-1-one
CID 129417184
5-(dithiolan-3-yl)-1-(3-phenylazepan-1-yl)pentan-1-one
CID 121017043
5-(dithiolan-3-yl)-1-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]pentan-1-one
CID 56551585
5-[(3R)-dithiolan-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)pentan-1-one
CID 96556681
N-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]isoquinolin-5-amine
CID 21098440
1-[4-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]propan-2-one
CID 59159098
N-(thian-4-yl)isoquinolin-5-amine
CID 43681409
1-(4-benzylpiperazin-1-yl)-5-[(3R)-dithiolan-3-yl]pentan-1-one
CID 96558420
N-[1-(pyrazin-2-ylmethyl)pyrrolidin-3-yl]isoquinolin-5-amine
CID 58024836
N-[[3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]methyl]acetamide
CID 58022467
N-(1-methylpiperidin-4-yl)isoquinolin-5-amine
CID 43681291
N-[1-(pyrimidin-4-ylmethyl)pyrrolidin-3-yl]isoquinolin-5-amine
CID 58024880

Frequently Asked Questions

What is the IUPAC name of 5-(dithiolan-3-yl)-1-[3-(isoquinolin-5-ylamino)piperidin-1-yl]pentan-1-one?
The IUPAC name of 5-(dithiolan-3-yl)-1-[3-(isoquinolin-5-ylamino)piperidin-1-yl]pentan-1-one (CID 138707854) is 5-(dithiolan-3-yl)-1-[3-(isoquinolin-5-ylamino)piperidin-1-yl]pentan-1-one.
What is the SMILES notation for 5-(dithiolan-3-yl)-1-[3-(isoquinolin-5-ylamino)piperidin-1-yl]pentan-1-one?
The canonical SMILES for 5-(dithiolan-3-yl)-1-[3-(isoquinolin-5-ylamino)piperidin-1-yl]pentan-1-one is O=C(CCCCC1CCSS1)N1CCCC(Nc2cccc3cnccc23)C1.
What is the InChIKey of 5-(dithiolan-3-yl)-1-[3-(isoquinolin-5-ylamino)piperidin-1-yl]pentan-1-one?
The InChIKey is UHTHJNNSWZWKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3OS2/c26-22(9-2-1-7-19-11-14-27-28-19)25-13-4-6-18(16-25)24-21-8-3-5-17-15-23-12-10-20(17)21/h3,5,8,10,12,15,18-19,24H,1-2,4,6-7,9,11,13-14,16H2.
What are the key properties of 5-(dithiolan-3-yl)-1-[3-(isoquinolin-5-ylamino)piperidin-1-yl]pentan-1-one?
5-(dithiolan-3-yl)-1-[3-(isoquinolin-5-ylamino)piperidin-1-yl]pentan-1-one has a molecular weight of 415.63 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dithiolan-3-yl)-1-[3-(isoquinolin-5-ylamino)piperidin-1-yl]pentan-1-one is sourced from PubChem (CID 138707854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).