N-(pyridin-2-ylmethyl)-N'-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanediamide

C36H54N4O3 — CID 176807046

IUPACN-(pyridin-2-ylmethyl)-N'-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanediamide
SMILESC[C@@H]1CC[C@@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5CC(NC(=O)CC(=O)NCc6ccccn6)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
InChIInChI=1S/C36H54N4O3/c1-22-10-15-36(39-20-22)23(2)33-30(43-36)18-29-27-9-8-24-17-25(11-13-34(24,3)28(27)12-14-35(29,33)4)40-32(42)19-31(41)38-21-26-7-5-6-16-37-26/h5-7,16,22-25,27-30,33,39H,8-15,17-21H2,1-4H3,(H,38,41)(H,40,42)/t22-,23+,24+,25?,27-,28+,29+,30+,33+,34+,35+,36-/m1/s1
InChIKeyZNQMGIFOOMKTCP-AZLXQERRSA-N
MW590.85 g/mol
LogP5.59
Rot. Bonds5

About N-(pyridin-2-ylmethyl)-N'-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanediamide

N-(pyridin-2-ylmethyl)-N'-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanediamide (PubChem CID 176807046) has the molecular formula C36H54N4O3 and a molecular weight of 590.85 g/mol. Its IUPAC name is N-(pyridin-2-ylmethyl)-N'-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanediamide.

Molecular Properties

Compound NameN-(pyridin-2-ylmethyl)-N'-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanediamide
PubChem CID176807046
Molecular FormulaC36H54N4O3
Molecular Weight590.85 g/mol
Exact Mass590.42
IUPAC NameN-(pyridin-2-ylmethyl)-N'-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanediamide
SMILESC[C@@H]1CC[C@@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5CC(NC(=O)CC(=O)NCc6ccccn6)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
InChIInChI=1S/C36H54N4O3/c1-22-10-15-36(39-20-22)23(2)33-30(43-36)18-29-27-9-8-24-17-25(11-13-34(24,3)28(27)12-14-35(29,33)4)40-32(42)19-31(41)38-21-26-7-5-6-16-37-26/h5-7,16,22-25,27-30,33,39H,8-15,17-21H2,1-4H3,(H,38,41)(H,40,42)/t22-,23+,24+,25?,27-,28+,29+,30+,33+,34+,35+,36-/m1/s1
InChIKeyZNQMGIFOOMKTCP-AZLXQERRSA-N
XLogP5.59
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.85
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze N-(pyridin-2-ylmethyl)-N'-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanediamide with MolForge

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Related Compounds

N-[(4-methylpiperazin-1-yl)methyl]-N'-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanediamide
CID 176806681
3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3-oxo-N-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanamide
CID 176807364
N-(2-hydroxyethyl)-N'-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,18R)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanediamide
CID 176806783
(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13,16-pentamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]
CID 176807201
N-(1-methylpiperidin-4-yl)-N'-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanediamide
CID 176806562
(1R,2S,4S,6S,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-ol
CID 6713949
(1R,7S,9S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-ol
CID 5321368
(1R,2R,4R,5'R,6R,7S,8S,9S,12R,13S,16R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-ol
CID 125036664
N-[3-(4-methylpiperazin-1-yl)propyl]-N'-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanediamide
CID 176807277
(1R,2S,4S,5'S,6S,7S,8R,9S,12S,13S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-amine
CID 90675776
(1S,2S,4S,5'S,6S,7S,8R,9S,12S,13S,16R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-amine
CID 162896229
N-(2-hydroxyethyl)-N'-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]propanediamide
CID 176807317

Frequently Asked Questions

What is the IUPAC name of N-(pyridin-2-ylmethyl)-N'-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanediamide?
The IUPAC name of N-(pyridin-2-ylmethyl)-N'-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanediamide (CID 176807046) is N-(pyridin-2-ylmethyl)-N'-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanediamide.
What is the SMILES notation for N-(pyridin-2-ylmethyl)-N'-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanediamide?
The canonical SMILES for N-(pyridin-2-ylmethyl)-N'-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanediamide is C[C@@H]1CC[C@@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5CC(NC(=O)CC(=O)NCc6ccccn6)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C.
What is the InChIKey of N-(pyridin-2-ylmethyl)-N'-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanediamide?
The InChIKey is ZNQMGIFOOMKTCP-AZLXQERRSA-N. The full InChI is InChI=1S/C36H54N4O3/c1-22-10-15-36(39-20-22)23(2)33-30(43-36)18-29-27-9-8-24-17-25(11-13-34(24,3)28(27)12-14-35(29,33)4)40-32(42)19-31(41)38-21-26-7-5-6-16-37-26/h5-7,16,22-25,27-30,33,39H,8-15,17-21H2,1-4H3,(H,38,41)(H,40,42)/t22-,23+,24+,25?,27-,28+,29+,30+,33+,34+,35+,36-/m1/s1.
What are the key properties of N-(pyridin-2-ylmethyl)-N'-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanediamide?
N-(pyridin-2-ylmethyl)-N'-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanediamide has a molecular weight of 590.85 g/mol, XLogP of 5.59, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(pyridin-2-ylmethyl)-N'-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanediamide is sourced from PubChem (CID 176807046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).