N-[4-[5-(5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl)-3-methylpenta-2,4-dienyl]cyclohexyl]-4-[hydroxy(methylamino)methoxy]pent-2-enamide

C27H44N2O5 — CID 123972520

About N-[4-[5-(5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl)-3-methylpenta-2,4-dienyl]cyclohexyl]-4-[hydroxy(methylamino)methoxy]pent-2-enamide

N-[4-[5-(5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl)-3-methylpenta-2,4-dienyl]cyclohexyl]-4-[hydroxy(methylamino)methoxy]pent-2-enamide (PubChem CID 123972520) has the molecular formula C27H44N2O5 and a molecular weight of 476.66 g/mol. Its IUPAC name is N-[4-[5-(5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl)-3-methylpenta-2,4-dienyl]cyclohexyl]-4-[hydroxy(methylamino)methoxy]pent-2-enamide.

Molecular Properties

• Compound Name: N-[4-[5-(5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl)-3-methylpenta-2,4-dienyl]cyclohexyl]-4-[hydroxy(methylamino)methoxy]pent-2-enamide
• PubChem CID: 123972520
• Molecular Formula: C27H44N2O5
• Molecular Weight: 476.66 g/mol
• Exact Mass: 476.33
• IUPAC Name: N-[4-[5-(5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl)-3-methylpenta-2,4-dienyl]cyclohexyl]-4-[hydroxy(methylamino)methoxy]pent-2-enamide
• SMILES: CNC(O)OC(C)C=CC(=O)NC1CCC(CC=C(C)C=CC2CC3(CO3)CC(C)(C)O2)CC1
• InChI: InChI=1S/C27H44N2O5/c1-19(7-14-23-16-27(18-32-27)17-26(3,4)34-23)6-9-21-10-12-22(13-11-21)29-24(30)15-8-20(2)33-25(31)28-5/h6-8,14-15,20-23,25,28,31H,9-13,16-18H2,1-5H3,(H,29,30)
• InChIKey: RZWMHDPSCMFXOM-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 92.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.66
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl)-3-methylpenta-2,4-dienyl]cyclohexyl]-4-[hydroxy(methylamino)methoxy]pent-2-enamide?

The IUPAC name of N-[4-[5-(5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl)-3-methylpenta-2,4-dienyl]cyclohexyl]-4-[hydroxy(methylamino)methoxy]pent-2-enamide (CID 123972520) is N-[4-[5-(5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl)-3-methylpenta-2,4-dienyl]cyclohexyl]-4-[hydroxy(methylamino)methoxy]pent-2-enamide.

What is the SMILES notation for N-[4-[5-(5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl)-3-methylpenta-2,4-dienyl]cyclohexyl]-4-[hydroxy(methylamino)methoxy]pent-2-enamide?

The canonical SMILES for N-[4-[5-(5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl)-3-methylpenta-2,4-dienyl]cyclohexyl]-4-[hydroxy(methylamino)methoxy]pent-2-enamide is CNC(O)OC(C)C=CC(=O)NC1CCC(CC=C(C)C=CC2CC3(CO3)CC(C)(C)O2)CC1.

What is the InChIKey of N-[4-[5-(5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl)-3-methylpenta-2,4-dienyl]cyclohexyl]-4-[hydroxy(methylamino)methoxy]pent-2-enamide?

The InChIKey is RZWMHDPSCMFXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44N2O5/c1-19(7-14-23-16-27(18-32-27)17-26(3,4)34-23)6-9-21-10-12-22(13-11-21)29-24(30)15-8-20(2)33-25(31)28-5/h6-8,14-15,20-23,25,28,31H,9-13,16-18H2,1-5H3,(H,29,30).

What are the key properties of N-[4-[5-(5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl)-3-methylpenta-2,4-dienyl]cyclohexyl]-4-[hydroxy(methylamino)methoxy]pent-2-enamide?

N-[4-[5-(5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl)-3-methylpenta-2,4-dienyl]cyclohexyl]-4-[hydroxy(methylamino)methoxy]pent-2-enamide has a molecular weight of 476.66 g/mol, XLogP of 3.74, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[5-(5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl)-3-methylpenta-2,4-dienyl]cyclohexyl]-4-[hydroxy(methylamino)methoxy]pent-2-enamide is sourced from PubChem (CID 123972520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).