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

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

N-(morpholin-4-ylmethyl)-N'-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]propanediamide (PubChem CID 176807334) has the molecular formula C35H57N3O5 and a molecular weight of 599.86 g/mol. Its IUPAC name is N-(morpholin-4-ylmethyl)-N'-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]propanediamide.

Molecular Properties

Compound Name	N-(morpholin-4-ylmethyl)-N'-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]propanediamide
PubChem CID	176807334
Molecular Formula	C35H57N3O5
Molecular Weight	599.86 g/mol
Exact Mass	599.43
IUPAC Name	N-(morpholin-4-ylmethyl)-N'-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]propanediamide
SMILES	C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5CC(NC(=O)CC(=O)NCN6CCOCC6)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
InChI	InChI=1S/C35H57N3O5/c1-22-7-12-35(42-20-22)23(2)32-29(43-35)18-28-26-6-5-24-17-25(8-10-33(24,3)27(26)9-11-34(28,32)4)37-31(40)19-30(39)36-21-38-13-15-41-16-14-38/h22-29,32H,5-21H2,1-4H3,(H,36,39)(H,37,40)/t22-,23-,24+,25?,26+,27-,28-,29-,32-,33-,34-,35+/m0/s1
InChIKey	AGNGGTIJEFKRKL-OYYFHIFTSA-N
XLogP	4.71
TPSA	89.13 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	5
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.86
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of N-(morpholin-4-ylmethyl)-N'-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,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 176807334) is N-(morpholin-4-ylmethyl)-N'-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]propanediamide.

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

The canonical SMILES for N-(morpholin-4-ylmethyl)-N'-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]propanediamide is C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5CC(NC(=O)CC(=O)NCN6CCOCC6)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C.

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

The InChIKey is AGNGGTIJEFKRKL-OYYFHIFTSA-N. The full InChI is InChI=1S/C35H57N3O5/c1-22-7-12-35(42-20-22)23(2)32-29(43-35)18-28-26-6-5-24-17-25(8-10-33(24,3)27(26)9-11-34(28,32)4)37-31(40)19-30(39)36-21-38-13-15-41-16-14-38/h22-29,32H,5-21H2,1-4H3,(H,36,39)(H,37,40)/t22-,23-,24+,25?,26+,27-,28-,29-,32-,33-,34-,35+/m0/s1.

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

N-(morpholin-4-ylmethyl)-N'-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]propanediamide has a molecular weight of 599.86 g/mol, XLogP of 4.71, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(morpholin-4-ylmethyl)-N'-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]propanediamide is sourced from PubChem (CID 176807334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).