1-[3-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]-2-(4-piperidin-4-ylpiperidin-1-yl)ethane-1,2-dione

C22H38N4O2 — CID 167755493

IUPAC1-[3-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]-2-(4-piperidin-4-ylpiperidin-1-yl)ethane-1,2-dione
SMILESCN1CCC(C2CCN(C(=O)C(=O)N3CCC(C4CCNCC4)CC3)C2)CC1
InChIInChI=1S/C22H38N4O2/c1-24-11-4-19(5-12-24)20-8-15-26(16-20)22(28)21(27)25-13-6-18(7-14-25)17-2-9-23-10-3-17/h17-20,23H,2-16H2,1H3
InChIKeyYNDKRQZOHBJACP-UHFFFAOYSA-N
MW390.57 g/mol
LogP1.41
Rot. Bonds2

About 1-[3-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]-2-(4-piperidin-4-ylpiperidin-1-yl)ethane-1,2-dione

1-[3-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]-2-(4-piperidin-4-ylpiperidin-1-yl)ethane-1,2-dione (PubChem CID 167755493) has the molecular formula C22H38N4O2 and a molecular weight of 390.57 g/mol. Its IUPAC name is 1-[3-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]-2-(4-piperidin-4-ylpiperidin-1-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-[3-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]-2-(4-piperidin-4-ylpiperidin-1-yl)ethane-1,2-dione
PubChem CID167755493
Molecular FormulaC22H38N4O2
Molecular Weight390.57 g/mol
Exact Mass390.30
IUPAC Name1-[3-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]-2-(4-piperidin-4-ylpiperidin-1-yl)ethane-1,2-dione
SMILESCN1CCC(C2CCN(C(=O)C(=O)N3CCC(C4CCNCC4)CC3)C2)CC1
InChIInChI=1S/C22H38N4O2/c1-24-11-4-19(5-12-24)20-8-15-26(16-20)22(28)21(27)25-13-6-18(7-14-25)17-2-9-23-10-3-17/h17-20,23H,2-16H2,1H3
InChIKeyYNDKRQZOHBJACP-UHFFFAOYSA-N
XLogP1.41
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.57
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[3-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]-2-(4-piperidin-4-ylpiperidin-1-yl)ethane-1,2-dione with MolForge

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Related Compounds

methyl 3-piperidin-4-ylpyrrolidine-1-carboxylate
CID 115269595
2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoacetic acid
CID 58136033
1-(3-piperidin-4-ylpyrrolidin-1-yl)heptan-1-one
CID 115276420
1-(7-methoxy-5-azaspiro[2.4]heptan-5-yl)-2-(3-piperidin-4-ylpiperidin-1-yl)ethane-1,2-dione
CID 166269974
2,2,2-trifluoro-1-(4-piperidin-4-ylpiperidin-1-yl)ethanone
CID 90786126
tert-butyl 4-piperidin-4-ylpiperidine-1-carboxylate;hydrochloride
CID 19349778
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethane-1,2-dione
CID 66795051
2-(dimethylamino)-4-[3-(1-methylpiperidin-4-yl)pyrrolidine-1-carbonyl]-1H-pyrimidin-6-one
CID 136536584
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-piperidin-4-ylsulfanylethanone
CID 114626671
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]ethanone
CID 126758675
1-piperazin-1-yl-2-(4-propan-2-ylpiperidin-1-yl)ethane-1,2-dione
CID 103500750
tert-butyl (3aS,8aR)-3,3a,4,5,6,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine-2-carboxylate
CID 71306003

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]-2-(4-piperidin-4-ylpiperidin-1-yl)ethane-1,2-dione?
The IUPAC name of 1-[3-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]-2-(4-piperidin-4-ylpiperidin-1-yl)ethane-1,2-dione (CID 167755493) is 1-[3-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]-2-(4-piperidin-4-ylpiperidin-1-yl)ethane-1,2-dione.
What is the SMILES notation for 1-[3-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]-2-(4-piperidin-4-ylpiperidin-1-yl)ethane-1,2-dione?
The canonical SMILES for 1-[3-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]-2-(4-piperidin-4-ylpiperidin-1-yl)ethane-1,2-dione is CN1CCC(C2CCN(C(=O)C(=O)N3CCC(C4CCNCC4)CC3)C2)CC1.
What is the InChIKey of 1-[3-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]-2-(4-piperidin-4-ylpiperidin-1-yl)ethane-1,2-dione?
The InChIKey is YNDKRQZOHBJACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O2/c1-24-11-4-19(5-12-24)20-8-15-26(16-20)22(28)21(27)25-13-6-18(7-14-25)17-2-9-23-10-3-17/h17-20,23H,2-16H2,1H3.
What are the key properties of 1-[3-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]-2-(4-piperidin-4-ylpiperidin-1-yl)ethane-1,2-dione?
1-[3-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]-2-(4-piperidin-4-ylpiperidin-1-yl)ethane-1,2-dione has a molecular weight of 390.57 g/mol, XLogP of 1.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]-2-(4-piperidin-4-ylpiperidin-1-yl)ethane-1,2-dione is sourced from PubChem (CID 167755493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).