6-[5-[2-(diethylamino)ethylcarbamoyl]pyrrolidin-3-yl]oxyhexyl 5,5-diheptoxypentanoate

C36H71N3O6 — CID 177227150

IUPAC6-[5-[2-(diethylamino)ethylcarbamoyl]pyrrolidin-3-yl]oxyhexyl 5,5-diheptoxypentanoate
SMILESCCCCCCCOC(CCCC(=O)OCCCCCCOC1CNC(C(=O)NCCN(CC)CC)C1)OCCCCCCC
InChIInChI=1S/C36H71N3O6/c1-5-9-11-13-19-28-44-35(45-29-20-14-12-10-6-2)23-21-22-34(40)43-27-18-16-15-17-26-42-32-30-33(38-31-32)36(41)37-24-25-39(7-3)8-4/h32-33,35,38H,5-31H2,1-4H3,(H,37,41)
InChIKeyOXAWSEVPKPSPCF-UHFFFAOYSA-N
MW641.98 g/mol
LogP6.77
Rot. Bonds32

About 6-[5-[2-(diethylamino)ethylcarbamoyl]pyrrolidin-3-yl]oxyhexyl 5,5-diheptoxypentanoate

6-[5-[2-(diethylamino)ethylcarbamoyl]pyrrolidin-3-yl]oxyhexyl 5,5-diheptoxypentanoate (PubChem CID 177227150) has the molecular formula C36H71N3O6 and a molecular weight of 641.98 g/mol. Its IUPAC name is 6-[5-[2-(diethylamino)ethylcarbamoyl]pyrrolidin-3-yl]oxyhexyl 5,5-diheptoxypentanoate.

Molecular Properties

Compound Name6-[5-[2-(diethylamino)ethylcarbamoyl]pyrrolidin-3-yl]oxyhexyl 5,5-diheptoxypentanoate
PubChem CID177227150
Molecular FormulaC36H71N3O6
Molecular Weight641.98 g/mol
Exact Mass641.53
IUPAC Name6-[5-[2-(diethylamino)ethylcarbamoyl]pyrrolidin-3-yl]oxyhexyl 5,5-diheptoxypentanoate
SMILESCCCCCCCOC(CCCC(=O)OCCCCCCOC1CNC(C(=O)NCCN(CC)CC)C1)OCCCCCCC
InChIInChI=1S/C36H71N3O6/c1-5-9-11-13-19-28-44-35(45-29-20-14-12-10-6-2)23-21-22-34(40)43-27-18-16-15-17-26-42-32-30-33(38-31-32)36(41)37-24-25-39(7-3)8-4/h32-33,35,38H,5-31H2,1-4H3,(H,37,41)
InChIKeyOXAWSEVPKPSPCF-UHFFFAOYSA-N
XLogP6.77
TPSA98.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds32
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.98
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-O-decyl 9-O-[2-[2-(diethylamino)ethylcarbamoyloxymethyl]-3-(4,4-dioctoxybutanoyloxy)propyl] nonanedioate
CID 155246021
octyl 6,6-dioctoxyhexanoate
CID 118168748
undecyl 6-[8,8-diheptoxyoctyl(methyl)amino]hexanoate
CID 177101335
[3,5-bis[4-(diethylamino)butanoyloxymethyl]-7-(4,4-dioctoxybutanoyloxymethyl)-1-adamantyl]methyl 4,4-dioctoxybutanoate
CID 178033221
molecular hydrogen;nonyl 8-[7,7-dioctoxyheptyl-[3-(methoxycarbonylamino)propyl]amino]octanoate
CID 178021790
10-[8,8-dioctoxyoctyl(2-hydroxyethyl)amino]decyl heptanoate
CID 146464156
nonyl 8-[3-acetyloxypropyl(7,7-dioctoxyheptyl)amino]octanoate
CID 146464257
butyl 7,7-dibutoxyheptanoate
CID 545414
3-methylbutyl 4,4-di(nonoxy)butanoate
CID 170937742
4-[2-aminoethyl-[4-(4,4-dioctoxybutoxymethoxy)butyl]amino]butyl 4,4-dioctoxybutanoate
CID 177227185
nonyl 8-[6-(4,4-dioctoxybutanoyloxy)hexyl-(3-hydroxypropyl)amino]octanoate
CID 164552688
3-(diethylamino)propyl octadecanoate
CID 139896219

Frequently Asked Questions

What is the IUPAC name of 6-[5-[2-(diethylamino)ethylcarbamoyl]pyrrolidin-3-yl]oxyhexyl 5,5-diheptoxypentanoate?
The IUPAC name of 6-[5-[2-(diethylamino)ethylcarbamoyl]pyrrolidin-3-yl]oxyhexyl 5,5-diheptoxypentanoate (CID 177227150) is 6-[5-[2-(diethylamino)ethylcarbamoyl]pyrrolidin-3-yl]oxyhexyl 5,5-diheptoxypentanoate.
What is the SMILES notation for 6-[5-[2-(diethylamino)ethylcarbamoyl]pyrrolidin-3-yl]oxyhexyl 5,5-diheptoxypentanoate?
The canonical SMILES for 6-[5-[2-(diethylamino)ethylcarbamoyl]pyrrolidin-3-yl]oxyhexyl 5,5-diheptoxypentanoate is CCCCCCCOC(CCCC(=O)OCCCCCCOC1CNC(C(=O)NCCN(CC)CC)C1)OCCCCCCC.
What is the InChIKey of 6-[5-[2-(diethylamino)ethylcarbamoyl]pyrrolidin-3-yl]oxyhexyl 5,5-diheptoxypentanoate?
The InChIKey is OXAWSEVPKPSPCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H71N3O6/c1-5-9-11-13-19-28-44-35(45-29-20-14-12-10-6-2)23-21-22-34(40)43-27-18-16-15-17-26-42-32-30-33(38-31-32)36(41)37-24-25-39(7-3)8-4/h32-33,35,38H,5-31H2,1-4H3,(H,37,41).
What are the key properties of 6-[5-[2-(diethylamino)ethylcarbamoyl]pyrrolidin-3-yl]oxyhexyl 5,5-diheptoxypentanoate?
6-[5-[2-(diethylamino)ethylcarbamoyl]pyrrolidin-3-yl]oxyhexyl 5,5-diheptoxypentanoate has a molecular weight of 641.98 g/mol, XLogP of 6.77, 32 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[2-(diethylamino)ethylcarbamoyl]pyrrolidin-3-yl]oxyhexyl 5,5-diheptoxypentanoate is sourced from PubChem (CID 177227150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).