1-[[1-methyl-5-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]pyrrol-2-yl]methyl]piperidine

C26H40N2O4 — CID 44818633

IUPAC1-[[1-methyl-5-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]pyrrol-2-yl]methyl]piperidine
SMILESC[C@H]1[C@H](c2ccc(CN3CCCCC3)n2C)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C26H40N2O4/c1-17-8-10-21-18(2)23(22-11-9-19(27(22)4)16-28-14-6-5-7-15-28)29-24-26(21)20(17)12-13-25(3,30-24)31-32-26/h9,11,17-18,20-21,23-24H,5-8,10,12-16H2,1-4H3/t17-,18-,20+,21+,23-,24-,25+,26-/m1/s1
InChIKeyHJKVNWVGJMRCTF-MRDIVBMFSA-N
MW444.62 g/mol
LogP4.93
Rot. Bonds3

About 1-[[1-methyl-5-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]pyrrol-2-yl]methyl]piperidine

1-[[1-methyl-5-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]pyrrol-2-yl]methyl]piperidine (PubChem CID 44818633) has the molecular formula C26H40N2O4 and a molecular weight of 444.62 g/mol. Its IUPAC name is 1-[[1-methyl-5-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]pyrrol-2-yl]methyl]piperidine.

Molecular Properties

Compound Name1-[[1-methyl-5-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]pyrrol-2-yl]methyl]piperidine
PubChem CID44818633
Molecular FormulaC26H40N2O4
Molecular Weight444.62 g/mol
Exact Mass444.30
IUPAC Name1-[[1-methyl-5-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]pyrrol-2-yl]methyl]piperidine
SMILESC[C@H]1[C@H](c2ccc(CN3CCCCC3)n2C)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C26H40N2O4/c1-17-8-10-21-18(2)23(22-11-9-19(27(22)4)16-28-14-6-5-7-15-28)29-24-26(21)20(17)12-13-25(3,30-24)31-32-26/h9,11,17-18,20-21,23-24H,5-8,10,12-16H2,1-4H3/t17-,18-,20+,21+,23-,24-,25+,26-/m1/s1
InChIKeyHJKVNWVGJMRCTF-MRDIVBMFSA-N
XLogP4.93
TPSA45.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.62
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[[1-methyl-5-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]pyrrol-2-yl]methyl]piperidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[1-methyl-5-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]pyrrol-2-yl]methyl]thiomorpholine
CID 45483890
1-[[4-[[(1R,4S,5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]phenyl]methyl]piperidine
CID 10600486
1-methyl-2-[(4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]pyrrole
CID 11791959
1-methyl-2-[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]pyrrole
CID 171359967
1-[2-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]piperidine
CID 101173248
(1R,4S,5S,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-phenyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 11427917
(1R,4S,5S,8S,9S,10S,12R,13R)-1,5,9-trimethyl-10-phenyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 101165374
(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-phenoxy-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 15427692
2-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl 3-piperidin-1-ylpropanoate
CID 10457300
(1S,5R,9R,10R,12R,13R)-10-(furan-2-yl)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 54075922
(1R,5R,8S,9R,10S,12R,13R)-10-(4-fluorophenoxy)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 10809658
(1R,4R,5R,8S,9R,10S,12S,13R)-10-ethoxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 163004724

Frequently Asked Questions

What is the IUPAC name of 1-[[1-methyl-5-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]pyrrol-2-yl]methyl]piperidine?
The IUPAC name of 1-[[1-methyl-5-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]pyrrol-2-yl]methyl]piperidine (CID 44818633) is 1-[[1-methyl-5-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]pyrrol-2-yl]methyl]piperidine.
What is the SMILES notation for 1-[[1-methyl-5-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]pyrrol-2-yl]methyl]piperidine?
The canonical SMILES for 1-[[1-methyl-5-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]pyrrol-2-yl]methyl]piperidine is C[C@H]1[C@H](c2ccc(CN3CCCCC3)n2C)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3.
What is the InChIKey of 1-[[1-methyl-5-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]pyrrol-2-yl]methyl]piperidine?
The InChIKey is HJKVNWVGJMRCTF-MRDIVBMFSA-N. The full InChI is InChI=1S/C26H40N2O4/c1-17-8-10-21-18(2)23(22-11-9-19(27(22)4)16-28-14-6-5-7-15-28)29-24-26(21)20(17)12-13-25(3,30-24)31-32-26/h9,11,17-18,20-21,23-24H,5-8,10,12-16H2,1-4H3/t17-,18-,20+,21+,23-,24-,25+,26-/m1/s1.
What are the key properties of 1-[[1-methyl-5-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]pyrrol-2-yl]methyl]piperidine?
1-[[1-methyl-5-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]pyrrol-2-yl]methyl]piperidine has a molecular weight of 444.62 g/mol, XLogP of 4.93, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-methyl-5-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]pyrrol-2-yl]methyl]piperidine is sourced from PubChem (CID 44818633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).