N-(pyridin-3-ylmethyl)-N'-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]propanediamide

About N-(pyridin-3-ylmethyl)-N'-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]propanediamide

N-(pyridin-3-ylmethyl)-N'-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]propanediamide (PubChem CID 176807222) has the molecular formula C36H52N4O3 and a molecular weight of 588.84 g/mol. Its IUPAC name is N-(pyridin-3-ylmethyl)-N'-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]propanediamide.

Molecular Properties

Compound Name	N-(pyridin-3-ylmethyl)-N'-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]propanediamide
PubChem CID	176807222
Molecular Formula	C36H52N4O3
Molecular Weight	588.84 g/mol
Exact Mass	588.40
IUPAC Name	N-(pyridin-3-ylmethyl)-N'-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]propanediamide
SMILES	C[C@@H]1CC[C@@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@H](NC(=O)CC(=O)NCc6cccnc6)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
InChI	InChI=1S/C36H52N4O3/c1-22-9-14-36(39-19-22)23(2)33-30(43-36)17-29-27-8-7-25-16-26(10-12-34(25,3)28(27)11-13-35(29,33)4)40-32(42)18-31(41)38-21-24-6-5-15-37-20-24/h5-7,15,20,22-23,26-30,33,39H,8-14,16-19,21H2,1-4H3,(H,38,41)(H,40,42)/t22-,23+,26-,27-,28+,29+,30+,33+,34+,35+,36-/m1/s1
InChIKey	TUUGQAGVYJPQHS-XHJFWWCDSA-N
XLogP	5.51
TPSA	92.35 Å²
H-Bond Donors	3
H-Bond Acceptors	5
Rotatable Bonds	5
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.84
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-(pyridin-3-ylmethyl)-N'-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]propanediamide?

The IUPAC name of N-(pyridin-3-ylmethyl)-N'-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]propanediamide (CID 176807222) is N-(pyridin-3-ylmethyl)-N'-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]propanediamide.

What is the SMILES notation for N-(pyridin-3-ylmethyl)-N'-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]propanediamide?

The canonical SMILES for N-(pyridin-3-ylmethyl)-N'-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]propanediamide is C[C@@H]1CC[C@@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@H](NC(=O)CC(=O)NCc6cccnc6)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C.

What is the InChIKey of N-(pyridin-3-ylmethyl)-N'-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]propanediamide?

The InChIKey is TUUGQAGVYJPQHS-XHJFWWCDSA-N. The full InChI is InChI=1S/C36H52N4O3/c1-22-9-14-36(39-19-22)23(2)33-30(43-36)17-29-27-8-7-25-16-26(10-12-34(25,3)28(27)11-13-35(29,33)4)40-32(42)18-31(41)38-21-24-6-5-15-37-20-24/h5-7,15,20,22-23,26-30,33,39H,8-14,16-19,21H2,1-4H3,(H,38,41)(H,40,42)/t22-,23+,26-,27-,28+,29+,30+,33+,34+,35+,36-/m1/s1.

What are the key properties of N-(pyridin-3-ylmethyl)-N'-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]propanediamide?

N-(pyridin-3-ylmethyl)-N'-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]propanediamide has a molecular weight of 588.84 g/mol, XLogP of 5.51, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(pyridin-3-ylmethyl)-N'-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]propanediamide is sourced from PubChem (CID 176807222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).