6-[2,3-dihydroxypropyl(4-oxopentyl)amino]-1-[4-[3-(1-propylpiperidin-4-yl)propyl]piperidin-1-yl]hexan-3-one;10-[4-[3-(1-propylpiperidin-4-yl)propyl]piperidin-1-yl]decane-2,8-dione

C56H105N5O6 — CID 160846228

IUPAC6-[2,3-dihydroxypropyl(4-oxopentyl)amino]-1-[4-[3-(1-propylpiperidin-4-yl)propyl]piperidin-1-yl]hexan-3-one;10-[4-[3-(1-propylpiperidin-4-yl)propyl]piperidin-1-yl]decane-2,8-dione
SMILESCCCN1CCC(CCCC2CCN(CCC(=O)CCCCCC(C)=O)CC2)CC1.CCCN1CCC(CCCC2CCN(CCC(=O)CCCN(CCCC(C)=O)CC(O)CO)CC2)CC1
InChIInChI=1S/C30H57N3O4.C26H48N2O2/c1-3-16-31-19-11-27(12-20-31)8-4-9-28-13-21-32(22-14-28)23-15-29(36)10-6-18-33(24-30(37)25-34)17-5-7-26(2)35;1-3-17-27-18-12-24(13-19-27)9-7-10-25-14-20-28(21-15-25)22-16-26(30)11-6-4-5-8-23(2)29/h27-28,30,34,37H,3-25H2,1-2H3;24-25H,3-22H2,1-2H3
InChIKeySIRGTRBCKVQUKW-UHFFFAOYSA-N
MW944.48 g/mol
LogP9.24
Rot. Bonds35

About 6-[2,3-dihydroxypropyl(4-oxopentyl)amino]-1-[4-[3-(1-propylpiperidin-4-yl)propyl]piperidin-1-yl]hexan-3-one;10-[4-[3-(1-propylpiperidin-4-yl)propyl]piperidin-1-yl]decane-2,8-dione

6-[2,3-dihydroxypropyl(4-oxopentyl)amino]-1-[4-[3-(1-propylpiperidin-4-yl)propyl]piperidin-1-yl]hexan-3-one;10-[4-[3-(1-propylpiperidin-4-yl)propyl]piperidin-1-yl]decane-2,8-dione (PubChem CID 160846228) has the molecular formula C56H105N5O6 and a molecular weight of 944.48 g/mol. Its IUPAC name is 6-[2,3-dihydroxypropyl(4-oxopentyl)amino]-1-[4-[3-(1-propylpiperidin-4-yl)propyl]piperidin-1-yl]hexan-3-one;10-[4-[3-(1-propylpiperidin-4-yl)propyl]piperidin-1-yl]decane-2,8-dione.

Molecular Properties

Compound Name6-[2,3-dihydroxypropyl(4-oxopentyl)amino]-1-[4-[3-(1-propylpiperidin-4-yl)propyl]piperidin-1-yl]hexan-3-one;10-[4-[3-(1-propylpiperidin-4-yl)propyl]piperidin-1-yl]decane-2,8-dione
PubChem CID160846228
Molecular FormulaC56H105N5O6
Molecular Weight944.48 g/mol
Exact Mass943.81
IUPAC Name6-[2,3-dihydroxypropyl(4-oxopentyl)amino]-1-[4-[3-(1-propylpiperidin-4-yl)propyl]piperidin-1-yl]hexan-3-one;10-[4-[3-(1-propylpiperidin-4-yl)propyl]piperidin-1-yl]decane-2,8-dione
SMILESCCCN1CCC(CCCC2CCN(CCC(=O)CCCCCC(C)=O)CC2)CC1.CCCN1CCC(CCCC2CCN(CCC(=O)CCCN(CCCC(C)=O)CC(O)CO)CC2)CC1
InChIInChI=1S/C30H57N3O4.C26H48N2O2/c1-3-16-31-19-11-27(12-20-31)8-4-9-28-13-21-32(22-14-28)23-15-29(36)10-6-18-33(24-30(37)25-34)17-5-7-26(2)35;1-3-17-27-18-12-24(13-19-27)9-7-10-25-14-20-28(21-15-25)22-16-26(30)11-6-4-5-8-23(2)29/h27-28,30,34,37H,3-25H2,1-2H3;24-25H,3-22H2,1-2H3
InChIKeySIRGTRBCKVQUKW-UHFFFAOYSA-N
XLogP9.24
TPSA124.94 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds35
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500944.48
LogP ≤ 59.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 6-[2,3-dihydroxypropyl(4-oxopentyl)amino]-1-[4-[3-(1-propylpiperidin-4-yl)propyl]piperidin-1-yl]hexan-3-one;10-[4-[3-(1-propylpiperidin-4-yl)propyl]piperidin-1-yl]decane-2,8-dione with MolForge

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Related Compounds

4-[4-[3-[1-(3-oxobutyl)piperidin-4-yl]propyl]piperidin-1-yl]butan-2-one
CID 59793355
1-(2-methoxyethoxy)-5-[1-[5-[4-[3-(1-propylpiperidin-4-yl)propyl]piperidin-1-yl]pentyl]piperidin-4-yl]pentan-3-one
CID 157452665
3-[bis(3-cyclohexylpropyl)amino]propane-1,2-diol
CID 154325149
7-(4-propan-2-ylpiperidin-1-yl)heptan-2-one
CID 155402306
4-(4-ethylpiperidin-1-yl)butan-2-one
CID 20686954
N-[[1-(5-oxohexyl)piperidin-4-yl]methyl]acetamide
CID 102736688
4-butyl-1-octylpiperidine
CID 171570418
1-cyclopropyltritriacontan-16-one
CID 175774225
4-(4-nonylpiperidin-1-yl)butan-1-ol
CID 71395100
4-(4-octylpiperidin-1-yl)butan-1-ol
CID 71395098
4-(4-octylpiperidin-1-yl)butan-1-ol;hydrochloride
CID 71395097
5-(4-hexylpiperidin-1-yl)pentan-1-ol;hydrochloride
CID 23328916

Frequently Asked Questions

What is the IUPAC name of 6-[2,3-dihydroxypropyl(4-oxopentyl)amino]-1-[4-[3-(1-propylpiperidin-4-yl)propyl]piperidin-1-yl]hexan-3-one;10-[4-[3-(1-propylpiperidin-4-yl)propyl]piperidin-1-yl]decane-2,8-dione?
The IUPAC name of 6-[2,3-dihydroxypropyl(4-oxopentyl)amino]-1-[4-[3-(1-propylpiperidin-4-yl)propyl]piperidin-1-yl]hexan-3-one;10-[4-[3-(1-propylpiperidin-4-yl)propyl]piperidin-1-yl]decane-2,8-dione (CID 160846228) is 6-[2,3-dihydroxypropyl(4-oxopentyl)amino]-1-[4-[3-(1-propylpiperidin-4-yl)propyl]piperidin-1-yl]hexan-3-one;10-[4-[3-(1-propylpiperidin-4-yl)propyl]piperidin-1-yl]decane-2,8-dione.
What is the SMILES notation for 6-[2,3-dihydroxypropyl(4-oxopentyl)amino]-1-[4-[3-(1-propylpiperidin-4-yl)propyl]piperidin-1-yl]hexan-3-one;10-[4-[3-(1-propylpiperidin-4-yl)propyl]piperidin-1-yl]decane-2,8-dione?
The canonical SMILES for 6-[2,3-dihydroxypropyl(4-oxopentyl)amino]-1-[4-[3-(1-propylpiperidin-4-yl)propyl]piperidin-1-yl]hexan-3-one;10-[4-[3-(1-propylpiperidin-4-yl)propyl]piperidin-1-yl]decane-2,8-dione is CCCN1CCC(CCCC2CCN(CCC(=O)CCCCCC(C)=O)CC2)CC1.CCCN1CCC(CCCC2CCN(CCC(=O)CCCN(CCCC(C)=O)CC(O)CO)CC2)CC1.
What is the InChIKey of 6-[2,3-dihydroxypropyl(4-oxopentyl)amino]-1-[4-[3-(1-propylpiperidin-4-yl)propyl]piperidin-1-yl]hexan-3-one;10-[4-[3-(1-propylpiperidin-4-yl)propyl]piperidin-1-yl]decane-2,8-dione?
The InChIKey is SIRGTRBCKVQUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H57N3O4.C26H48N2O2/c1-3-16-31-19-11-27(12-20-31)8-4-9-28-13-21-32(22-14-28)23-15-29(36)10-6-18-33(24-30(37)25-34)17-5-7-26(2)35;1-3-17-27-18-12-24(13-19-27)9-7-10-25-14-20-28(21-15-25)22-16-26(30)11-6-4-5-8-23(2)29/h27-28,30,34,37H,3-25H2,1-2H3;24-25H,3-22H2,1-2H3.
What are the key properties of 6-[2,3-dihydroxypropyl(4-oxopentyl)amino]-1-[4-[3-(1-propylpiperidin-4-yl)propyl]piperidin-1-yl]hexan-3-one;10-[4-[3-(1-propylpiperidin-4-yl)propyl]piperidin-1-yl]decane-2,8-dione?
6-[2,3-dihydroxypropyl(4-oxopentyl)amino]-1-[4-[3-(1-propylpiperidin-4-yl)propyl]piperidin-1-yl]hexan-3-one;10-[4-[3-(1-propylpiperidin-4-yl)propyl]piperidin-1-yl]decane-2,8-dione has a molecular weight of 944.48 g/mol, XLogP of 9.24, 35 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2,3-dihydroxypropyl(4-oxopentyl)amino]-1-[4-[3-(1-propylpiperidin-4-yl)propyl]piperidin-1-yl]hexan-3-one;10-[4-[3-(1-propylpiperidin-4-yl)propyl]piperidin-1-yl]decane-2,8-dione is sourced from PubChem (CID 160846228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).