N-[2-(cyclopentylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-N-naphthalen-1-yl-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C33H32N2O6 — CID 3192593

About N-[2-(cyclopentylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-N-naphthalen-1-yl-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[2-(cyclopentylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-N-naphthalen-1-yl-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 3192593) has the molecular formula C33H32N2O6 and a molecular weight of 552.63 g/mol. Its IUPAC name is N-[2-(cyclopentylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-N-naphthalen-1-yl-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

• Compound Name: N-[2-(cyclopentylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-N-naphthalen-1-yl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• PubChem CID: 3192593
• Molecular Formula: C33H32N2O6
• Molecular Weight: 552.63 g/mol
• Exact Mass: 552.23
• IUPAC Name: N-[2-(cyclopentylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-N-naphthalen-1-yl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• SMILES: COc1cc(C(C(=O)NC2CCCC2)N(C(=O)c2ccc3c(c2)OCCO3)c2cccc3ccccc23)ccc1O
• InChI: InChI=1S/C33H32N2O6/c1-39-29-19-22(13-15-27(29)36)31(32(37)34-24-9-3-4-10-24)35(26-12-6-8-21-7-2-5-11-25(21)26)33(38)23-14-16-28-30(20-23)41-18-17-40-28/h2,5-8,11-16,19-20,24,31,36H,3-4,9-10,17-18H2,1H3,(H,34,37)
• InChIKey: GCNHWVFZBLFKAT-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.63
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclopentylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-N-naphthalen-1-yl-2,3-dihydro-1,4-benzodioxine-6-carboxamide?

The IUPAC name of N-[2-(cyclopentylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-N-naphthalen-1-yl-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 3192593) is N-[2-(cyclopentylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-N-naphthalen-1-yl-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

What is the SMILES notation for N-[2-(cyclopentylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-N-naphthalen-1-yl-2,3-dihydro-1,4-benzodioxine-6-carboxamide?

The canonical SMILES for N-[2-(cyclopentylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-N-naphthalen-1-yl-2,3-dihydro-1,4-benzodioxine-6-carboxamide is COc1cc(C(C(=O)NC2CCCC2)N(C(=O)c2ccc3c(c2)OCCO3)c2cccc3ccccc23)ccc1O.

What is the InChIKey of N-[2-(cyclopentylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-N-naphthalen-1-yl-2,3-dihydro-1,4-benzodioxine-6-carboxamide?

The InChIKey is GCNHWVFZBLFKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N2O6/c1-39-29-19-22(13-15-27(29)36)31(32(37)34-24-9-3-4-10-24)35(26-12-6-8-21-7-2-5-11-25(21)26)33(38)23-14-16-28-30(20-23)41-18-17-40-28/h2,5-8,11-16,19-20,24,31,36H,3-4,9-10,17-18H2,1H3,(H,34,37).

What are the key properties of N-[2-(cyclopentylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-N-naphthalen-1-yl-2,3-dihydro-1,4-benzodioxine-6-carboxamide?

N-[2-(cyclopentylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-N-naphthalen-1-yl-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 552.63 g/mol, XLogP of 5.77, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(cyclopentylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-N-naphthalen-1-yl-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 3192593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).