2-[(2S,6S)-4-benzyl-2,6-dimethyl-3-oxopiperazin-1-yl]-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide

C30H37N5O3 — CID 58085843

About 2-[(2S,6S)-4-benzyl-2,6-dimethyl-3-oxopiperazin-1-yl]-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide

2-[(2S,6S)-4-benzyl-2,6-dimethyl-3-oxopiperazin-1-yl]-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide (PubChem CID 58085843) has the molecular formula C30H37N5O3 and a molecular weight of 515.66 g/mol. Its IUPAC name is 2-[(2S,6S)-4-benzyl-2,6-dimethyl-3-oxopiperazin-1-yl]-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[(2S,6S)-4-benzyl-2,6-dimethyl-3-oxopiperazin-1-yl]-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide
• PubChem CID: 58085843
• Molecular Formula: C30H37N5O3
• Molecular Weight: 515.66 g/mol
• Exact Mass: 515.29
• IUPAC Name: 2-[(2S,6S)-4-benzyl-2,6-dimethyl-3-oxopiperazin-1-yl]-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide
• SMILES: C[C@H]1CN(Cc2ccccc2)C(=O)[C@H](C)N1c1nc2c(C(=O)NC3CC4CCCC(C3)N4C)cccc2o1
• InChI: InChI=1S/C30H37N5O3/c1-19-17-34(18-21-9-5-4-6-10-21)29(37)20(2)35(19)30-32-27-25(13-8-14-26(27)38-30)28(36)31-22-15-23-11-7-12-24(16-22)33(23)3/h4-6,8-10,13-14,19-20,22-24H,7,11-12,15-18H2,1-3H3,(H,31,36)/t19-,20-,22?,23?,24?/m0/s1
• InChIKey: HNXUBRVJJWWXLT-RKTJPYDASA-N
• XLogP: 4.20
• TPSA: 81.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.66
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,6S)-4-benzyl-2,6-dimethyl-3-oxopiperazin-1-yl]-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide?

The IUPAC name of 2-[(2S,6S)-4-benzyl-2,6-dimethyl-3-oxopiperazin-1-yl]-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide (CID 58085843) is 2-[(2S,6S)-4-benzyl-2,6-dimethyl-3-oxopiperazin-1-yl]-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide.

What is the SMILES notation for 2-[(2S,6S)-4-benzyl-2,6-dimethyl-3-oxopiperazin-1-yl]-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide?

The canonical SMILES for 2-[(2S,6S)-4-benzyl-2,6-dimethyl-3-oxopiperazin-1-yl]-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide is C[C@H]1CN(Cc2ccccc2)C(=O)[C@H](C)N1c1nc2c(C(=O)NC3CC4CCCC(C3)N4C)cccc2o1.

What is the InChIKey of 2-[(2S,6S)-4-benzyl-2,6-dimethyl-3-oxopiperazin-1-yl]-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide?

The InChIKey is HNXUBRVJJWWXLT-RKTJPYDASA-N. The full InChI is InChI=1S/C30H37N5O3/c1-19-17-34(18-21-9-5-4-6-10-21)29(37)20(2)35(19)30-32-27-25(13-8-14-26(27)38-30)28(36)31-22-15-23-11-7-12-24(16-22)33(23)3/h4-6,8-10,13-14,19-20,22-24H,7,11-12,15-18H2,1-3H3,(H,31,36)/t19-,20-,22?,23?,24?/m0/s1.

What are the key properties of 2-[(2S,6S)-4-benzyl-2,6-dimethyl-3-oxopiperazin-1-yl]-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide?

2-[(2S,6S)-4-benzyl-2,6-dimethyl-3-oxopiperazin-1-yl]-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide has a molecular weight of 515.66 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,6S)-4-benzyl-2,6-dimethyl-3-oxopiperazin-1-yl]-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide is sourced from PubChem (CID 58085843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).