(3R)-N-benzyl-N-[(1S)-2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C30H32N2O5 — CID 1144311

About (3R)-N-benzyl-N-[(1S)-2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3R)-N-benzyl-N-[(1S)-2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 1144311) has the molecular formula C30H32N2O5 and a molecular weight of 500.60 g/mol. Its IUPAC name is (3R)-N-benzyl-N-[(1S)-2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-benzyl-N-[(1S)-2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• PubChem CID: 1144311
• Molecular Formula: C30H32N2O5
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.23
• IUPAC Name: (3R)-N-benzyl-N-[(1S)-2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• SMILES: COc1ccc([C@@H](C(=O)NC2CCCC2)N(Cc2ccccc2)C(=O)[C@H]2COc3ccccc3O2)cc1
• InChI: InChI=1S/C30H32N2O5/c1-35-24-17-15-22(16-18-24)28(29(33)31-23-11-5-6-12-23)32(19-21-9-3-2-4-10-21)30(34)27-20-36-25-13-7-8-14-26(25)37-27/h2-4,7-10,13-18,23,27-28H,5-6,11-12,19-20H2,1H3,(H,31,33)/t27-,28+/m1/s1
• InChIKey: FJIBBUFLHYVSIP-IZLXSDGUSA-N
• XLogP: 4.66
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (3R)-N-benzyl-N-[(1S)-2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 1144311) is (3R)-N-benzyl-N-[(1S)-2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

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

The canonical SMILES for (3R)-N-benzyl-N-[(1S)-2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is COc1ccc([C@@H](C(=O)NC2CCCC2)N(Cc2ccccc2)C(=O)[C@H]2COc3ccccc3O2)cc1.

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

The InChIKey is FJIBBUFLHYVSIP-IZLXSDGUSA-N. The full InChI is InChI=1S/C30H32N2O5/c1-35-24-17-15-22(16-18-24)28(29(33)31-23-11-5-6-12-23)32(19-21-9-3-2-4-10-21)30(34)27-20-36-25-13-7-8-14-26(25)37-27/h2-4,7-10,13-18,23,27-28H,5-6,11-12,19-20H2,1H3,(H,31,33)/t27-,28+/m1/s1.

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

(3R)-N-benzyl-N-[(1S)-2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 500.60 g/mol, XLogP of 4.66, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-benzyl-N-[(1S)-2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 1144311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).