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

C31H34N2O6 — CID 25410909

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

N-[(1R)-2-(cyclopentylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-N-(3,4-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 25410909) has the molecular formula C31H34N2O6 and a molecular weight of 530.62 g/mol. Its IUPAC name is N-[(1R)-2-(cyclopentylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-N-(3,4-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-2-(cyclopentylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-N-(3,4-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• PubChem CID: 25410909
• Molecular Formula: C31H34N2O6
• Molecular Weight: 530.62 g/mol
• Exact Mass: 530.24
• IUPAC Name: N-[(1R)-2-(cyclopentylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-N-(3,4-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• SMILES: COc1cc([C@H](C(=O)NC2CCCC2)N(C(=O)c2ccc3c(c2)OCCO3)c2ccc(C)c(C)c2)ccc1O
• InChI: InChI=1S/C31H34N2O6/c1-19-8-11-24(16-20(19)2)33(31(36)22-10-13-26-28(18-22)39-15-14-38-26)29(30(35)32-23-6-4-5-7-23)21-9-12-25(34)27(17-21)37-3/h8-13,16-18,23,29,34H,4-7,14-15H2,1-3H3,(H,32,35)/t29-/m1/s1
• InChIKey: WWOMXAXEPSKZKK-GDLZYMKVSA-N
• XLogP: 5.24
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.62
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(1R)-2-(cyclopentylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-N-(3,4-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 25410909) is N-[(1R)-2-(cyclopentylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-N-(3,4-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

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

The canonical SMILES for N-[(1R)-2-(cyclopentylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-N-(3,4-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is COc1cc([C@H](C(=O)NC2CCCC2)N(C(=O)c2ccc3c(c2)OCCO3)c2ccc(C)c(C)c2)ccc1O.

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

The InChIKey is WWOMXAXEPSKZKK-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H34N2O6/c1-19-8-11-24(16-20(19)2)33(31(36)22-10-13-26-28(18-22)39-15-14-38-26)29(30(35)32-23-6-4-5-7-23)21-9-12-25(34)27(17-21)37-3/h8-13,16-18,23,29,34H,4-7,14-15H2,1-3H3,(H,32,35)/t29-/m1/s1.

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

N-[(1R)-2-(cyclopentylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-N-(3,4-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 530.62 g/mol, XLogP of 5.24, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-2-(cyclopentylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-N-(3,4-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 25410909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).