bis[5-[(1-methylpiperidin-4-yl)amino]-5-oxopentyl] oxalate

C24H42N4O6 — CID 57039386

IUPACbis[5-[(1-methylpiperidin-4-yl)amino]-5-oxopentyl] oxalate
SMILESCN1CCC(NC(=O)CCCCOC(=O)C(=O)OCCCCC(=O)NC2CCN(C)CC2)CC1
InChIInChI=1S/C24H42N4O6/c1-27-13-9-19(10-14-27)25-21(29)7-3-5-17-33-23(31)24(32)34-18-6-4-8-22(30)26-20-11-15-28(2)16-12-20/h19-20H,3-18H2,1-2H3,(H,25,29)(H,26,30)
InChIKeyMFOKTJHNVREMIA-UHFFFAOYSA-N
MW482.62 g/mol
LogP0.83
Rot. Bonds12

About bis[5-[(1-methylpiperidin-4-yl)amino]-5-oxopentyl] oxalate

bis[5-[(1-methylpiperidin-4-yl)amino]-5-oxopentyl] oxalate (PubChem CID 57039386) has the molecular formula C24H42N4O6 and a molecular weight of 482.62 g/mol. Its IUPAC name is bis[5-[(1-methylpiperidin-4-yl)amino]-5-oxopentyl] oxalate.

Molecular Properties

Compound Namebis[5-[(1-methylpiperidin-4-yl)amino]-5-oxopentyl] oxalate
PubChem CID57039386
Molecular FormulaC24H42N4O6
Molecular Weight482.62 g/mol
Exact Mass482.31
IUPAC Namebis[5-[(1-methylpiperidin-4-yl)amino]-5-oxopentyl] oxalate
SMILESCN1CCC(NC(=O)CCCCOC(=O)C(=O)OCCCCC(=O)NC2CCN(C)CC2)CC1
InChIInChI=1S/C24H42N4O6/c1-27-13-9-19(10-14-27)25-21(29)7-3-5-17-33-23(31)24(32)34-18-6-4-8-22(30)26-20-11-15-28(2)16-12-20/h19-20H,3-18H2,1-2H3,(H,25,29)(H,26,30)
InChIKeyMFOKTJHNVREMIA-UHFFFAOYSA-N
XLogP0.83
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.62
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

7-amino-N-(1-methylpiperidin-4-yl)heptanamide
CID 43373568
N-(1-methylpiperidin-4-yl)-3-propan-2-yloxypropanamide
CID 142467334
N-(1-methylpyrrolidin-3-yl)-12-oxotridecanamide
CID 169229027
3-(1-aminocyclopropyl)-N-(1-methylpiperidin-4-yl)propanamide
CID 115035177
4-hydroxy-N-(1-methylpyrrolidin-3-yl)butanamide
CID 79192658
5-[(1-methylpyrrolidin-3-yl)amino]-5-oxopentanoic acid
CID 61462313
N-(1-methylpiperidin-4-yl)-3-piperidin-4-yloxypropanamide
CID 55251133
N-(1-methylpiperidin-4-yl)-4-phenylbutanamide
CID 2971184
3-(3-aminophenoxy)-N-(1-methylpiperidin-4-yl)propanamide
CID 61094992
N,N'-dicyclopropyldecanediamide
CID 4668836
6-[(1-acetylpiperidin-4-yl)amino]-6-oxohexanoic acid
CID 54868296
3-amino-N-(1-methylpyrrolidin-3-yl)propanamide
CID 61465444

Frequently Asked Questions

What is the IUPAC name of bis[5-[(1-methylpiperidin-4-yl)amino]-5-oxopentyl] oxalate?
The IUPAC name of bis[5-[(1-methylpiperidin-4-yl)amino]-5-oxopentyl] oxalate (CID 57039386) is bis[5-[(1-methylpiperidin-4-yl)amino]-5-oxopentyl] oxalate.
What is the SMILES notation for bis[5-[(1-methylpiperidin-4-yl)amino]-5-oxopentyl] oxalate?
The canonical SMILES for bis[5-[(1-methylpiperidin-4-yl)amino]-5-oxopentyl] oxalate is CN1CCC(NC(=O)CCCCOC(=O)C(=O)OCCCCC(=O)NC2CCN(C)CC2)CC1.
What is the InChIKey of bis[5-[(1-methylpiperidin-4-yl)amino]-5-oxopentyl] oxalate?
The InChIKey is MFOKTJHNVREMIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N4O6/c1-27-13-9-19(10-14-27)25-21(29)7-3-5-17-33-23(31)24(32)34-18-6-4-8-22(30)26-20-11-15-28(2)16-12-20/h19-20H,3-18H2,1-2H3,(H,25,29)(H,26,30).
What are the key properties of bis[5-[(1-methylpiperidin-4-yl)amino]-5-oxopentyl] oxalate?
bis[5-[(1-methylpiperidin-4-yl)amino]-5-oxopentyl] oxalate has a molecular weight of 482.62 g/mol, XLogP of 0.83, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[5-[(1-methylpiperidin-4-yl)amino]-5-oxopentyl] oxalate is sourced from PubChem (CID 57039386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).