1-methyl-N-[3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]piperidine-4-carboxamide

C36H46N4O4 — CID 76518549

About 1-methyl-N-[3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]piperidine-4-carboxamide

1-methyl-N-[3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]piperidine-4-carboxamide (PubChem CID 76518549) has the molecular formula C36H46N4O4 and a molecular weight of 598.79 g/mol. Its IUPAC name is 1-methyl-N-[3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-methyl-N-[3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]piperidine-4-carboxamide
• PubChem CID: 76518549
• Molecular Formula: C36H46N4O4
• Molecular Weight: 598.79 g/mol
• Exact Mass: 598.35
• IUPAC Name: 1-methyl-N-[3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]piperidine-4-carboxamide
• SMILES: CC1CN(C(C)C)C(=O)c2cccc(NC(=O)C3CCN(C)CC3)c2OC1CN(C)Cc1ccc(Oc2ccccc2)cc1
• InChI: InChI=1S/C36H46N4O4/c1-25(2)40-22-26(3)33(24-39(5)23-27-14-16-30(17-15-27)43-29-10-7-6-8-11-29)44-34-31(36(40)42)12-9-13-32(34)37-35(41)28-18-20-38(4)21-19-28/h6-17,25-26,28,33H,18-24H2,1-5H3,(H,37,41)
• InChIKey: DSIHZMSAMFWRMF-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 74.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.79
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]piperidine-4-carboxamide?

The IUPAC name of 1-methyl-N-[3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]piperidine-4-carboxamide (CID 76518549) is 1-methyl-N-[3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]piperidine-4-carboxamide.

What is the SMILES notation for 1-methyl-N-[3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]piperidine-4-carboxamide?

The canonical SMILES for 1-methyl-N-[3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]piperidine-4-carboxamide is CC1CN(C(C)C)C(=O)c2cccc(NC(=O)C3CCN(C)CC3)c2OC1CN(C)Cc1ccc(Oc2ccccc2)cc1.

What is the InChIKey of 1-methyl-N-[3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]piperidine-4-carboxamide?

The InChIKey is DSIHZMSAMFWRMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N4O4/c1-25(2)40-22-26(3)33(24-39(5)23-27-14-16-30(17-15-27)43-29-10-7-6-8-11-29)44-34-31(36(40)42)12-9-13-32(34)37-35(41)28-18-20-38(4)21-19-28/h6-17,25-26,28,33H,18-24H2,1-5H3,(H,37,41).

What are the key properties of 1-methyl-N-[3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]piperidine-4-carboxamide?

1-methyl-N-[3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]piperidine-4-carboxamide has a molecular weight of 598.79 g/mol, XLogP of 6.14, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-N-[3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]piperidine-4-carboxamide is sourced from PubChem (CID 76518549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).