N-[(6-methyl-3-pyridinyl)methyl]-3-[(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]propanamide

C25H36N2O5 — CID 87688344

About N-[(6-methyl-3-pyridinyl)methyl]-3-[(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]propanamide

N-[(6-methyl-3-pyridinyl)methyl]-3-[(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]propanamide (PubChem CID 87688344) has the molecular formula C25H36N2O5 and a molecular weight of 444.57 g/mol. Its IUPAC name is N-[(6-methyl-3-pyridinyl)methyl]-3-[(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]propanamide.

Molecular Properties

• Compound Name: N-[(6-methyl-3-pyridinyl)methyl]-3-[(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]propanamide
• PubChem CID: 87688344
• Molecular Formula: C25H36N2O5
• Molecular Weight: 444.57 g/mol
• Exact Mass: 444.26
• IUPAC Name: N-[(6-methyl-3-pyridinyl)methyl]-3-[(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]propanamide
• SMILES: Cc1ccc(CNC(=O)CC[C@H]2O[C@@H]3O[C@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)cn1
• InChI: InChI=1S/C25H36N2O5/c1-15-5-8-20-17(3)21(9-10-22(28)27-14-18-7-6-16(2)26-13-18)29-23-25(20)19(15)11-12-24(4,30-23)31-32-25/h6-7,13,15,17,19-21,23H,5,8-12,14H2,1-4H3,(H,27,28)/t15-,17-,19+,20+,21-,23-,24+,25-/m1/s1
• InChIKey: YEWSITUGTYANFE-OAFOKABDSA-N
• XLogP: 4.04
• TPSA: 78.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.57
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(6-methyl-3-pyridinyl)methyl]-3-[(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]propanamide?

The IUPAC name of N-[(6-methyl-3-pyridinyl)methyl]-3-[(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]propanamide (CID 87688344) is N-[(6-methyl-3-pyridinyl)methyl]-3-[(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]propanamide.

What is the SMILES notation for N-[(6-methyl-3-pyridinyl)methyl]-3-[(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]propanamide?

The canonical SMILES for N-[(6-methyl-3-pyridinyl)methyl]-3-[(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]propanamide is Cc1ccc(CNC(=O)CC[C@H]2O[C@@H]3O[C@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)cn1.

What is the InChIKey of N-[(6-methyl-3-pyridinyl)methyl]-3-[(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]propanamide?

The InChIKey is YEWSITUGTYANFE-OAFOKABDSA-N. The full InChI is InChI=1S/C25H36N2O5/c1-15-5-8-20-17(3)21(9-10-22(28)27-14-18-7-6-16(2)26-13-18)29-23-25(20)19(15)11-12-24(4,30-23)31-32-25/h6-7,13,15,17,19-21,23H,5,8-12,14H2,1-4H3,(H,27,28)/t15-,17-,19+,20+,21-,23-,24+,25-/m1/s1.

What are the key properties of N-[(6-methyl-3-pyridinyl)methyl]-3-[(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]propanamide?

N-[(6-methyl-3-pyridinyl)methyl]-3-[(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]propanamide has a molecular weight of 444.57 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6-methyl-3-pyridinyl)methyl]-3-[(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]propanamide is sourced from PubChem (CID 87688344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).