4-benzyl-N-[(2R,3S)-1-[6-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]piperidine-1-carboxamide

C36H43N5O3 — CID 58723699

About 4-benzyl-N-[(2R,3S)-1-[6-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]piperidine-1-carboxamide

4-benzyl-N-[(2R,3S)-1-[6-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]piperidine-1-carboxamide (PubChem CID 58723699) has the molecular formula C36H43N5O3 and a molecular weight of 593.77 g/mol. Its IUPAC name is 4-benzyl-N-[(2R,3S)-1-[6-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: 4-benzyl-N-[(2R,3S)-1-[6-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]piperidine-1-carboxamide
• PubChem CID: 58723699
• Molecular Formula: C36H43N5O3
• Molecular Weight: 593.77 g/mol
• Exact Mass: 593.34
• IUPAC Name: 4-benzyl-N-[(2R,3S)-1-[6-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]piperidine-1-carboxamide
• SMILES: C[C@@H](c1c[nH]c2ccccc12)[C@@H](NC(=O)N1CCC(Cc2ccccc2)CC1)C(=O)N1CCOc2ccc(CN(C)C)cc21
• InChI: InChI=1S/C36H43N5O3/c1-25(30-23-37-31-12-8-7-11-29(30)31)34(35(42)41-19-20-44-33-14-13-28(22-32(33)41)24-39(2)3)38-36(43)40-17-15-27(16-18-40)21-26-9-5-4-6-10-26/h4-14,22-23,25,27,34,37H,15-21,24H2,1-3H3,(H,38,43)/t25-,34+/m0/s1
• InChIKey: KRQIMVRMISXXJV-WNSROMTISA-N
• XLogP: 5.79
• TPSA: 80.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.77
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-[(2R,3S)-1-[6-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]piperidine-1-carboxamide?

The IUPAC name of 4-benzyl-N-[(2R,3S)-1-[6-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]piperidine-1-carboxamide (CID 58723699) is 4-benzyl-N-[(2R,3S)-1-[6-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]piperidine-1-carboxamide.

What is the SMILES notation for 4-benzyl-N-[(2R,3S)-1-[6-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]piperidine-1-carboxamide?

The canonical SMILES for 4-benzyl-N-[(2R,3S)-1-[6-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]piperidine-1-carboxamide is C[C@@H](c1c[nH]c2ccccc12)[C@@H](NC(=O)N1CCC(Cc2ccccc2)CC1)C(=O)N1CCOc2ccc(CN(C)C)cc21.

What is the InChIKey of 4-benzyl-N-[(2R,3S)-1-[6-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]piperidine-1-carboxamide?

The InChIKey is KRQIMVRMISXXJV-WNSROMTISA-N. The full InChI is InChI=1S/C36H43N5O3/c1-25(30-23-37-31-12-8-7-11-29(30)31)34(35(42)41-19-20-44-33-14-13-28(22-32(33)41)24-39(2)3)38-36(43)40-17-15-27(16-18-40)21-26-9-5-4-6-10-26/h4-14,22-23,25,27,34,37H,15-21,24H2,1-3H3,(H,38,43)/t25-,34+/m0/s1.

What are the key properties of 4-benzyl-N-[(2R,3S)-1-[6-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]piperidine-1-carboxamide?

4-benzyl-N-[(2R,3S)-1-[6-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]piperidine-1-carboxamide has a molecular weight of 593.77 g/mol, XLogP of 5.79, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-benzyl-N-[(2R,3S)-1-[6-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]piperidine-1-carboxamide is sourced from PubChem (CID 58723699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).