N-[2-(cyclobutylamino)-1-[(R)-2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methyl]cyclopropyl]-7-(4-methoxyphenyl)-7-oxoheptanamide

C30H38N2O6 — CID 143934776

About N-[2-(cyclobutylamino)-1-[(R)-2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methyl]cyclopropyl]-7-(4-methoxyphenyl)-7-oxoheptanamide

N-[2-(cyclobutylamino)-1-[(R)-2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methyl]cyclopropyl]-7-(4-methoxyphenyl)-7-oxoheptanamide (PubChem CID 143934776) has the molecular formula C30H38N2O6 and a molecular weight of 522.64 g/mol. Its IUPAC name is N-[2-(cyclobutylamino)-1-[(R)-2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methyl]cyclopropyl]-7-(4-methoxyphenyl)-7-oxoheptanamide.

Molecular Properties

• Compound Name: N-[2-(cyclobutylamino)-1-[(R)-2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methyl]cyclopropyl]-7-(4-methoxyphenyl)-7-oxoheptanamide
• PubChem CID: 143934776
• Molecular Formula: C30H38N2O6
• Molecular Weight: 522.64 g/mol
• Exact Mass: 522.27
• IUPAC Name: N-[2-(cyclobutylamino)-1-[(R)-2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methyl]cyclopropyl]-7-(4-methoxyphenyl)-7-oxoheptanamide
• SMILES: COc1ccc(C(=O)CCCCCC(=O)NC2(C(O)c3ccc4c(c3)OCCO4)CC2NC2CCC2)cc1
• InChI: InChI=1S/C30H38N2O6/c1-36-23-13-10-20(11-14-23)24(33)8-3-2-4-9-28(34)32-30(19-27(30)31-22-6-5-7-22)29(35)21-12-15-25-26(18-21)38-17-16-37-25/h10-15,18,22,27,29,31,35H,2-9,16-17,19H2,1H3,(H,32,34)
• InChIKey: DKBNFUBXYIQKAG-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 106.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.64
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclobutylamino)-1-[(R)-2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methyl]cyclopropyl]-7-(4-methoxyphenyl)-7-oxoheptanamide?

The IUPAC name of N-[2-(cyclobutylamino)-1-[(R)-2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methyl]cyclopropyl]-7-(4-methoxyphenyl)-7-oxoheptanamide (CID 143934776) is N-[2-(cyclobutylamino)-1-[(R)-2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methyl]cyclopropyl]-7-(4-methoxyphenyl)-7-oxoheptanamide.

What is the SMILES notation for N-[2-(cyclobutylamino)-1-[(R)-2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methyl]cyclopropyl]-7-(4-methoxyphenyl)-7-oxoheptanamide?

The canonical SMILES for N-[2-(cyclobutylamino)-1-[(R)-2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methyl]cyclopropyl]-7-(4-methoxyphenyl)-7-oxoheptanamide is COc1ccc(C(=O)CCCCCC(=O)NC2(C(O)c3ccc4c(c3)OCCO4)CC2NC2CCC2)cc1.

What is the InChIKey of N-[2-(cyclobutylamino)-1-[(R)-2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methyl]cyclopropyl]-7-(4-methoxyphenyl)-7-oxoheptanamide?

The InChIKey is DKBNFUBXYIQKAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N2O6/c1-36-23-13-10-20(11-14-23)24(33)8-3-2-4-9-28(34)32-30(19-27(30)31-22-6-5-7-22)29(35)21-12-15-25-26(18-21)38-17-16-37-25/h10-15,18,22,27,29,31,35H,2-9,16-17,19H2,1H3,(H,32,34).

What are the key properties of N-[2-(cyclobutylamino)-1-[(R)-2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methyl]cyclopropyl]-7-(4-methoxyphenyl)-7-oxoheptanamide?

N-[2-(cyclobutylamino)-1-[(R)-2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methyl]cyclopropyl]-7-(4-methoxyphenyl)-7-oxoheptanamide has a molecular weight of 522.64 g/mol, XLogP of 4.10, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(cyclobutylamino)-1-[(R)-2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methyl]cyclopropyl]-7-(4-methoxyphenyl)-7-oxoheptanamide is sourced from PubChem (CID 143934776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).