1-(1-adamantyl)-3-[(1S,4S,5R,9S,10R,13S)-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]urea

C30H46N2O — CID 73355069

About 1-(1-adamantyl)-3-[(1S,4S,5R,9S,10R,13S)-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]urea

1-(1-adamantyl)-3-[(1S,4S,5R,9S,10R,13S)-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]urea (PubChem CID 73355069) has the molecular formula C30H46N2O and a molecular weight of 450.71 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[(1S,4S,5R,9S,10R,13S)-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]urea.

Molecular Properties

• Compound Name: 1-(1-adamantyl)-3-[(1S,4S,5R,9S,10R,13S)-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]urea
• PubChem CID: 73355069
• Molecular Formula: C30H46N2O
• Molecular Weight: 450.71 g/mol
• Exact Mass: 450.36
• IUPAC Name: 1-(1-adamantyl)-3-[(1S,4S,5R,9S,10R,13S)-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]urea
• SMILES: C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)NC(=O)NC45CC6CC(CC(C6)C4)C5)[C@@H]2CC[C@H]1C3
• InChI: InChI=1S/C30H46N2O/c1-19-14-29-10-7-24-27(2,25(29)6-5-23(19)18-29)8-4-9-28(24,3)31-26(33)32-30-15-20-11-21(16-30)13-22(12-20)17-30/h20-25H,1,4-18H2,2-3H3,(H2,31,32,33)/t20?,21?,22?,23-,24-,25-,27+,28+,29+,30?/m0/s1
• InChIKey: HJWWPMKMOZZXEP-LWYVQLAGSA-N
• XLogP: 6.98
• TPSA: 41.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.71
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[(1S,4S,5R,9S,10R,13S)-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]urea?

The IUPAC name of 1-(1-adamantyl)-3-[(1S,4S,5R,9S,10R,13S)-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]urea (CID 73355069) is 1-(1-adamantyl)-3-[(1S,4S,5R,9S,10R,13S)-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]urea.

What is the SMILES notation for 1-(1-adamantyl)-3-[(1S,4S,5R,9S,10R,13S)-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]urea?

The canonical SMILES for 1-(1-adamantyl)-3-[(1S,4S,5R,9S,10R,13S)-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]urea is C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)NC(=O)NC45CC6CC(CC(C6)C4)C5)[C@@H]2CC[C@H]1C3.

What is the InChIKey of 1-(1-adamantyl)-3-[(1S,4S,5R,9S,10R,13S)-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]urea?

The InChIKey is HJWWPMKMOZZXEP-LWYVQLAGSA-N. The full InChI is InChI=1S/C30H46N2O/c1-19-14-29-10-7-24-27(2,25(29)6-5-23(19)18-29)8-4-9-28(24,3)31-26(33)32-30-15-20-11-21(16-30)13-22(12-20)17-30/h20-25H,1,4-18H2,2-3H3,(H2,31,32,33)/t20?,21?,22?,23-,24-,25-,27+,28+,29+,30?/m0/s1.

What are the key properties of 1-(1-adamantyl)-3-[(1S,4S,5R,9S,10R,13S)-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]urea?

1-(1-adamantyl)-3-[(1S,4S,5R,9S,10R,13S)-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]urea has a molecular weight of 450.71 g/mol, XLogP of 6.98, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-adamantyl)-3-[(1S,4S,5R,9S,10R,13S)-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]urea is sourced from PubChem (CID 73355069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).