3-[(1S,3R,4S)-3-(4-methoxyphenyl)-4-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]cyclohexyl]-2,2-dimethyl-N-(oxan-4-yl)propanamide

C36H52N2O6 — CID 59176144

About 3-[(1S,3R,4S)-3-(4-methoxyphenyl)-4-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]cyclohexyl]-2,2-dimethyl-N-(oxan-4-yl)propanamide

3-[(1S,3R,4S)-3-(4-methoxyphenyl)-4-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]cyclohexyl]-2,2-dimethyl-N-(oxan-4-yl)propanamide (PubChem CID 59176144) has the molecular formula C36H52N2O6 and a molecular weight of 608.82 g/mol. Its IUPAC name is 3-[(1S,3R,4S)-3-(4-methoxyphenyl)-4-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]cyclohexyl]-2,2-dimethyl-N-(oxan-4-yl)propanamide.

Molecular Properties

• Compound Name: 3-[(1S,3R,4S)-3-(4-methoxyphenyl)-4-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]cyclohexyl]-2,2-dimethyl-N-(oxan-4-yl)propanamide
• PubChem CID: 59176144
• Molecular Formula: C36H52N2O6
• Molecular Weight: 608.82 g/mol
• Exact Mass: 608.38
• IUPAC Name: 3-[(1S,3R,4S)-3-(4-methoxyphenyl)-4-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]cyclohexyl]-2,2-dimethyl-N-(oxan-4-yl)propanamide
• SMILES: COCCCN1CCOc2ccc(CO[C@H]3CC[C@H](CC(C)(C)C(=O)NC4CCOCC4)C[C@@H]3c3ccc(OC)cc3)cc21
• InChI: InChI=1S/C36H52N2O6/c1-36(2,35(39)37-29-14-19-42-20-15-29)24-26-6-12-33(31(22-26)28-8-10-30(41-4)11-9-28)44-25-27-7-13-34-32(23-27)38(17-21-43-34)16-5-18-40-3/h7-11,13,23,26,29,31,33H,5-6,12,14-22,24-25H2,1-4H3,(H,37,39)/t26-,31+,33-/m0/s1
• InChIKey: VFZADXWTDNBUFL-LBXLJHCKSA-N
• XLogP: 6.11
• TPSA: 78.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.82
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,3R,4S)-3-(4-methoxyphenyl)-4-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]cyclohexyl]-2,2-dimethyl-N-(oxan-4-yl)propanamide?

The IUPAC name of 3-[(1S,3R,4S)-3-(4-methoxyphenyl)-4-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]cyclohexyl]-2,2-dimethyl-N-(oxan-4-yl)propanamide (CID 59176144) is 3-[(1S,3R,4S)-3-(4-methoxyphenyl)-4-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]cyclohexyl]-2,2-dimethyl-N-(oxan-4-yl)propanamide.

What is the SMILES notation for 3-[(1S,3R,4S)-3-(4-methoxyphenyl)-4-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]cyclohexyl]-2,2-dimethyl-N-(oxan-4-yl)propanamide?

The canonical SMILES for 3-[(1S,3R,4S)-3-(4-methoxyphenyl)-4-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]cyclohexyl]-2,2-dimethyl-N-(oxan-4-yl)propanamide is COCCCN1CCOc2ccc(CO[C@H]3CC[C@H](CC(C)(C)C(=O)NC4CCOCC4)C[C@@H]3c3ccc(OC)cc3)cc21.

What is the InChIKey of 3-[(1S,3R,4S)-3-(4-methoxyphenyl)-4-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]cyclohexyl]-2,2-dimethyl-N-(oxan-4-yl)propanamide?

The InChIKey is VFZADXWTDNBUFL-LBXLJHCKSA-N. The full InChI is InChI=1S/C36H52N2O6/c1-36(2,35(39)37-29-14-19-42-20-15-29)24-26-6-12-33(31(22-26)28-8-10-30(41-4)11-9-28)44-25-27-7-13-34-32(23-27)38(17-21-43-34)16-5-18-40-3/h7-11,13,23,26,29,31,33H,5-6,12,14-22,24-25H2,1-4H3,(H,37,39)/t26-,31+,33-/m0/s1.

What are the key properties of 3-[(1S,3R,4S)-3-(4-methoxyphenyl)-4-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]cyclohexyl]-2,2-dimethyl-N-(oxan-4-yl)propanamide?

3-[(1S,3R,4S)-3-(4-methoxyphenyl)-4-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]cyclohexyl]-2,2-dimethyl-N-(oxan-4-yl)propanamide has a molecular weight of 608.82 g/mol, XLogP of 6.11, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S,3R,4S)-3-(4-methoxyphenyl)-4-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]cyclohexyl]-2,2-dimethyl-N-(oxan-4-yl)propanamide is sourced from PubChem (CID 59176144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).