(3R)-N-[(1R)-2-(cyclohexylamino)-1-(3-methoxyphenyl)-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C29H36N2O6 — CID 1174226

About (3R)-N-[(1R)-2-(cyclohexylamino)-1-(3-methoxyphenyl)-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3R)-N-[(1R)-2-(cyclohexylamino)-1-(3-methoxyphenyl)-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 1174226) has the molecular formula C29H36N2O6 and a molecular weight of 508.62 g/mol. Its IUPAC name is (3R)-N-[(1R)-2-(cyclohexylamino)-1-(3-methoxyphenyl)-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[(1R)-2-(cyclohexylamino)-1-(3-methoxyphenyl)-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• PubChem CID: 1174226
• Molecular Formula: C29H36N2O6
• Molecular Weight: 508.62 g/mol
• Exact Mass: 508.26
• IUPAC Name: (3R)-N-[(1R)-2-(cyclohexylamino)-1-(3-methoxyphenyl)-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• SMILES: COc1cccc([C@H](C(=O)NC2CCCCC2)N(C[C@@H]2CCCO2)C(=O)[C@H]2COc3ccccc3O2)c1
• InChI: InChI=1S/C29H36N2O6/c1-34-22-12-7-9-20(17-22)27(28(32)30-21-10-3-2-4-11-21)31(18-23-13-8-16-35-23)29(33)26-19-36-24-14-5-6-15-25(24)37-26/h5-7,9,12,14-15,17,21,23,26-27H,2-4,8,10-11,13,16,18-19H2,1H3,(H,30,32)/t23-,26+,27+/m0/s1
• InChIKey: NDCHGOJRQGNLAE-HUROMRQRSA-N
• XLogP: 4.03
• TPSA: 86.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.62
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(1R)-2-(cyclohexylamino)-1-(3-methoxyphenyl)-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The IUPAC name of (3R)-N-[(1R)-2-(cyclohexylamino)-1-(3-methoxyphenyl)-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 1174226) is (3R)-N-[(1R)-2-(cyclohexylamino)-1-(3-methoxyphenyl)-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

What is the SMILES notation for (3R)-N-[(1R)-2-(cyclohexylamino)-1-(3-methoxyphenyl)-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The canonical SMILES for (3R)-N-[(1R)-2-(cyclohexylamino)-1-(3-methoxyphenyl)-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is COc1cccc([C@H](C(=O)NC2CCCCC2)N(C[C@@H]2CCCO2)C(=O)[C@H]2COc3ccccc3O2)c1.

What is the InChIKey of (3R)-N-[(1R)-2-(cyclohexylamino)-1-(3-methoxyphenyl)-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The InChIKey is NDCHGOJRQGNLAE-HUROMRQRSA-N. The full InChI is InChI=1S/C29H36N2O6/c1-34-22-12-7-9-20(17-22)27(28(32)30-21-10-3-2-4-11-21)31(18-23-13-8-16-35-23)29(33)26-19-36-24-14-5-6-15-25(24)37-26/h5-7,9,12,14-15,17,21,23,26-27H,2-4,8,10-11,13,16,18-19H2,1H3,(H,30,32)/t23-,26+,27+/m0/s1.

What are the key properties of (3R)-N-[(1R)-2-(cyclohexylamino)-1-(3-methoxyphenyl)-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

(3R)-N-[(1R)-2-(cyclohexylamino)-1-(3-methoxyphenyl)-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 508.62 g/mol, XLogP of 4.03, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[(1R)-2-(cyclohexylamino)-1-(3-methoxyphenyl)-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 1174226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).