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

C29H37N3O7 — CID 163551549

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

N-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-(3-nitrosopyrrolidin-1-yl)propan-2-yl]-7-(4-methoxyphenyl)-7-oxoheptanamide (PubChem CID 163551549) has the molecular formula C29H37N3O7 and a molecular weight of 539.63 g/mol. Its IUPAC name is N-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-(3-nitrosopyrrolidin-1-yl)propan-2-yl]-7-(4-methoxyphenyl)-7-oxoheptanamide.

Molecular Properties

• Compound Name: N-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-(3-nitrosopyrrolidin-1-yl)propan-2-yl]-7-(4-methoxyphenyl)-7-oxoheptanamide
• PubChem CID: 163551549
• Molecular Formula: C29H37N3O7
• Molecular Weight: 539.63 g/mol
• Exact Mass: 539.26
• IUPAC Name: N-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-(3-nitrosopyrrolidin-1-yl)propan-2-yl]-7-(4-methoxyphenyl)-7-oxoheptanamide
• SMILES: COc1ccc(C(=O)CCCCCC(=O)N[C@H](CN2CCC(N=O)C2)C(O)c2ccc3c(c2)OCCO3)cc1
• InChI: InChI=1S/C29H37N3O7/c1-37-23-10-7-20(8-11-23)25(33)5-3-2-4-6-28(34)30-24(19-32-14-13-22(18-32)31-36)29(35)21-9-12-26-27(17-21)39-16-15-38-26/h7-12,17,22,24,29,35H,2-6,13-16,18-19H2,1H3,(H,30,34)/t22?,24-,29?/m1/s1
• InChIKey: FJMBBQWVLHWAQO-LHLFVPNYSA-N
• XLogP: 3.66
• TPSA: 126.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.63
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-(3-nitrosopyrrolidin-1-yl)propan-2-yl]-7-(4-methoxyphenyl)-7-oxoheptanamide (CID 163551549) is N-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-(3-nitrosopyrrolidin-1-yl)propan-2-yl]-7-(4-methoxyphenyl)-7-oxoheptanamide.

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

The canonical SMILES for N-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-(3-nitrosopyrrolidin-1-yl)propan-2-yl]-7-(4-methoxyphenyl)-7-oxoheptanamide is COc1ccc(C(=O)CCCCCC(=O)N[C@H](CN2CCC(N=O)C2)C(O)c2ccc3c(c2)OCCO3)cc1.

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

The InChIKey is FJMBBQWVLHWAQO-LHLFVPNYSA-N. The full InChI is InChI=1S/C29H37N3O7/c1-37-23-10-7-20(8-11-23)25(33)5-3-2-4-6-28(34)30-24(19-32-14-13-22(18-32)31-36)29(35)21-9-12-26-27(17-21)39-16-15-38-26/h7-12,17,22,24,29,35H,2-6,13-16,18-19H2,1H3,(H,30,34)/t22?,24-,29?/m1/s1.

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

N-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-(3-nitrosopyrrolidin-1-yl)propan-2-yl]-7-(4-methoxyphenyl)-7-oxoheptanamide has a molecular weight of 539.63 g/mol, XLogP of 3.66, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-(3-nitrosopyrrolidin-1-yl)propan-2-yl]-7-(4-methoxyphenyl)-7-oxoheptanamide is sourced from PubChem (CID 163551549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).