N-[[(1R,2S,5S)-3-[3-methyl-2-(4-methylphenyl)benzoyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide

C30H30N2O4 — CID 91259670

About N-[[(1R,2S,5S)-3-[3-methyl-2-(4-methylphenyl)benzoyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide

N-[[(1R,2S,5S)-3-[3-methyl-2-(4-methylphenyl)benzoyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide (PubChem CID 91259670) has the molecular formula C30H30N2O4 and a molecular weight of 482.58 g/mol. Its IUPAC name is N-[[(1R,2S,5S)-3-[3-methyl-2-(4-methylphenyl)benzoyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide.

Molecular Properties

• Compound Name: N-[[(1R,2S,5S)-3-[3-methyl-2-(4-methylphenyl)benzoyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
• PubChem CID: 91259670
• Molecular Formula: C30H30N2O4
• Molecular Weight: 482.58 g/mol
• Exact Mass: 482.22
• IUPAC Name: N-[[(1R,2S,5S)-3-[3-methyl-2-(4-methylphenyl)benzoyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
• SMILES: Cc1ccc(-c2c(C)cccc2C(=O)N2C[C@H]3C[C@H]3[C@H]2CNC(=O)c2cccc3c2OCCO3)cc1
• InChI: InChI=1S/C30H30N2O4/c1-18-9-11-20(12-10-18)27-19(2)5-3-6-22(27)30(34)32-17-21-15-24(21)25(32)16-31-29(33)23-7-4-8-26-28(23)36-14-13-35-26/h3-12,21,24-25H,13-17H2,1-2H3,(H,31,33)/t21-,24-,25-/m1/s1
• InChIKey: JQMVDQJQTFVFSE-NQHRYMMQSA-N
• XLogP: 4.63
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.58
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[[(1R,2S,5S)-3-[3-methyl-2-(4-methylphenyl)benzoyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?

The IUPAC name of N-[[(1R,2S,5S)-3-[3-methyl-2-(4-methylphenyl)benzoyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide (CID 91259670) is N-[[(1R,2S,5S)-3-[3-methyl-2-(4-methylphenyl)benzoyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide.

What is the SMILES notation for N-[[(1R,2S,5S)-3-[3-methyl-2-(4-methylphenyl)benzoyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?

The canonical SMILES for N-[[(1R,2S,5S)-3-[3-methyl-2-(4-methylphenyl)benzoyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide is Cc1ccc(-c2c(C)cccc2C(=O)N2C[C@H]3C[C@H]3[C@H]2CNC(=O)c2cccc3c2OCCO3)cc1.

What is the InChIKey of N-[[(1R,2S,5S)-3-[3-methyl-2-(4-methylphenyl)benzoyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?

The InChIKey is JQMVDQJQTFVFSE-NQHRYMMQSA-N. The full InChI is InChI=1S/C30H30N2O4/c1-18-9-11-20(12-10-18)27-19(2)5-3-6-22(27)30(34)32-17-21-15-24(21)25(32)16-31-29(33)23-7-4-8-26-28(23)36-14-13-35-26/h3-12,21,24-25H,13-17H2,1-2H3,(H,31,33)/t21-,24-,25-/m1/s1.

What are the key properties of N-[[(1R,2S,5S)-3-[3-methyl-2-(4-methylphenyl)benzoyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?

N-[[(1R,2S,5S)-3-[3-methyl-2-(4-methylphenyl)benzoyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide has a molecular weight of 482.58 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(1R,2S,5S)-3-[3-methyl-2-(4-methylphenyl)benzoyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide is sourced from PubChem (CID 91259670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).