(3R)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrrolidine-3-carboxamide

C30H40N4O4 — CID 118058472

About (3R)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrrolidine-3-carboxamide

(3R)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrrolidine-3-carboxamide (PubChem CID 118058472) has the molecular formula C30H40N4O4 and a molecular weight of 520.67 g/mol. Its IUPAC name is (3R)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrrolidine-3-carboxamide
• PubChem CID: 118058472
• Molecular Formula: C30H40N4O4
• Molecular Weight: 520.67 g/mol
• Exact Mass: 520.30
• IUPAC Name: (3R)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrrolidine-3-carboxamide
• SMILES: CN1CCc2ccc(N3CC[C@@H](C(=O)N[C@H](CN4CCCC4)[C@H](O)c4ccc5c(c4)OCCO5)C3)cc2C1
• InChI: InChI=1S/C30H40N4O4/c1-32-12-8-21-4-6-25(16-24(21)18-32)34-13-9-23(19-34)30(36)31-26(20-33-10-2-3-11-33)29(35)22-5-7-27-28(17-22)38-15-14-37-27/h4-7,16-17,23,26,29,35H,2-3,8-15,18-20H2,1H3,(H,31,36)/t23-,26-,29-/m1/s1
• InChIKey: YZBRHHNXWKAROU-YRKKDBSBSA-N
• XLogP: 2.59
• TPSA: 77.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.67
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrrolidine-3-carboxamide?

The IUPAC name of (3R)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrrolidine-3-carboxamide (CID 118058472) is (3R)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrrolidine-3-carboxamide.

What is the SMILES notation for (3R)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrrolidine-3-carboxamide?

The canonical SMILES for (3R)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrrolidine-3-carboxamide is CN1CCc2ccc(N3CC[C@@H](C(=O)N[C@H](CN4CCCC4)[C@H](O)c4ccc5c(c4)OCCO5)C3)cc2C1.

What is the InChIKey of (3R)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrrolidine-3-carboxamide?

The InChIKey is YZBRHHNXWKAROU-YRKKDBSBSA-N. The full InChI is InChI=1S/C30H40N4O4/c1-32-12-8-21-4-6-25(16-24(21)18-32)34-13-9-23(19-34)30(36)31-26(20-33-10-2-3-11-33)29(35)22-5-7-27-28(17-22)38-15-14-37-27/h4-7,16-17,23,26,29,35H,2-3,8-15,18-20H2,1H3,(H,31,36)/t23-,26-,29-/m1/s1.

What are the key properties of (3R)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrrolidine-3-carboxamide?

(3R)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrrolidine-3-carboxamide has a molecular weight of 520.67 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 118058472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).