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

C29H27ClN2O4 — CID 90966419

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

N-[[(1R,2S,5S)-3-[2-(3-chlorophenyl)-3-methylbenzoyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide (PubChem CID 90966419) has the molecular formula C29H27ClN2O4 and a molecular weight of 503.00 g/mol. Its IUPAC name is N-[[(1R,2S,5S)-3-[2-(3-chlorophenyl)-3-methylbenzoyl]-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-[2-(3-chlorophenyl)-3-methylbenzoyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
• PubChem CID: 90966419
• Molecular Formula: C29H27ClN2O4
• Molecular Weight: 503.00 g/mol
• Exact Mass: 502.17
• IUPAC Name: N-[[(1R,2S,5S)-3-[2-(3-chlorophenyl)-3-methylbenzoyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
• SMILES: Cc1cccc(C(=O)N2C[C@H]3C[C@H]3[C@H]2CNC(=O)c2cccc3c2OCCO3)c1-c1cccc(Cl)c1
• InChI: InChI=1S/C29H27ClN2O4/c1-17-5-2-8-21(26(17)18-6-3-7-20(30)13-18)29(34)32-16-19-14-23(19)24(32)15-31-28(33)22-9-4-10-25-27(22)36-12-11-35-25/h2-10,13,19,23-24H,11-12,14-16H2,1H3,(H,31,33)/t19-,23-,24-/m1/s1
• InChIKey: HKOICCRPGGRQCL-CTUHWIOQSA-N
• XLogP: 4.98
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.00
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[[(1R,2S,5S)-3-[2-(3-chlorophenyl)-3-methylbenzoyl]-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-[2-(3-chlorophenyl)-3-methylbenzoyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide (CID 90966419) is N-[[(1R,2S,5S)-3-[2-(3-chlorophenyl)-3-methylbenzoyl]-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-[2-(3-chlorophenyl)-3-methylbenzoyl]-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-[2-(3-chlorophenyl)-3-methylbenzoyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide is Cc1cccc(C(=O)N2C[C@H]3C[C@H]3[C@H]2CNC(=O)c2cccc3c2OCCO3)c1-c1cccc(Cl)c1.

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

The InChIKey is HKOICCRPGGRQCL-CTUHWIOQSA-N. The full InChI is InChI=1S/C29H27ClN2O4/c1-17-5-2-8-21(26(17)18-6-3-7-20(30)13-18)29(34)32-16-19-14-23(19)24(32)15-31-28(33)22-9-4-10-25-27(22)36-12-11-35-25/h2-10,13,19,23-24H,11-12,14-16H2,1H3,(H,31,33)/t19-,23-,24-/m1/s1.

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

N-[[(1R,2S,5S)-3-[2-(3-chlorophenyl)-3-methylbenzoyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide has a molecular weight of 503.00 g/mol, XLogP of 4.98, 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-[2-(3-chlorophenyl)-3-methylbenzoyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide is sourced from PubChem (CID 90966419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).