N-(3,5-dimethyl-1-adamantyl)-4-[(1S,12S,14R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]butanamide

C32H44N2O4 — CID 71450066

About N-(3,5-dimethyl-1-adamantyl)-4-[(1S,12S,14R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]butanamide

N-(3,5-dimethyl-1-adamantyl)-4-[(1S,12S,14R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]butanamide (PubChem CID 71450066) has the molecular formula C32H44N2O4 and a molecular weight of 520.71 g/mol. Its IUPAC name is N-(3,5-dimethyl-1-adamantyl)-4-[(1S,12S,14R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]butanamide.

Molecular Properties

• Compound Name: N-(3,5-dimethyl-1-adamantyl)-4-[(1S,12S,14R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]butanamide
• PubChem CID: 71450066
• Molecular Formula: C32H44N2O4
• Molecular Weight: 520.71 g/mol
• Exact Mass: 520.33
• IUPAC Name: N-(3,5-dimethyl-1-adamantyl)-4-[(1S,12S,14R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]butanamide
• SMILES: COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CCCC(=O)NC13CC4CC(C)(CC(C)(C4)C1)C3)C2
• InChI: InChI=1S/C32H44N2O4/c1-29-14-21-15-30(2,18-29)20-31(16-21,19-29)33-26(36)5-4-11-34-12-10-32-9-8-23(35)13-25(32)38-28-24(37-3)7-6-22(17-34)27(28)32/h6-9,21,23,25,35H,4-5,10-20H2,1-3H3,(H,33,36)/t21?,23-,25-,29?,30?,31?,32-/m0/s1
• InChIKey: XLKMPUKWYIFXKF-GRVLVFFXSA-N
• XLogP: 4.87
• TPSA: 71.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.71
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethyl-1-adamantyl)-4-[(1S,12S,14R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]butanamide?

The IUPAC name of N-(3,5-dimethyl-1-adamantyl)-4-[(1S,12S,14R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]butanamide (CID 71450066) is N-(3,5-dimethyl-1-adamantyl)-4-[(1S,12S,14R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]butanamide.

What is the SMILES notation for N-(3,5-dimethyl-1-adamantyl)-4-[(1S,12S,14R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]butanamide?

The canonical SMILES for N-(3,5-dimethyl-1-adamantyl)-4-[(1S,12S,14R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]butanamide is COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CCCC(=O)NC13CC4CC(C)(CC(C)(C4)C1)C3)C2.

What is the InChIKey of N-(3,5-dimethyl-1-adamantyl)-4-[(1S,12S,14R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]butanamide?

The InChIKey is XLKMPUKWYIFXKF-GRVLVFFXSA-N. The full InChI is InChI=1S/C32H44N2O4/c1-29-14-21-15-30(2,18-29)20-31(16-21,19-29)33-26(36)5-4-11-34-12-10-32-9-8-23(35)13-25(32)38-28-24(37-3)7-6-22(17-34)27(28)32/h6-9,21,23,25,35H,4-5,10-20H2,1-3H3,(H,33,36)/t21?,23-,25-,29?,30?,31?,32-/m0/s1.

What are the key properties of N-(3,5-dimethyl-1-adamantyl)-4-[(1S,12S,14R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]butanamide?

N-(3,5-dimethyl-1-adamantyl)-4-[(1S,12S,14R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]butanamide has a molecular weight of 520.71 g/mol, XLogP of 4.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,5-dimethyl-1-adamantyl)-4-[(1S,12S,14R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]butanamide is sourced from PubChem (CID 71450066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).